Bibliography/Full_Library.bib

   1 %% This BibTeX bibliography file in UTF-8 format was created using Papers.
   2 %% http://mekentosj.com/papers/
   3
   4 @article{Weinan:1996p262,
   5 author = {E Weinan and B Engquist and Z Huang},
   6 journal = {Philos. Mag. A Phys Rev B},
   7 title = {Heterogeneous multiscale method: A general methodology for multiscale modeling},
   8 abstract = { URL: http://link.aps.org/abstract/ /v67/e092101 DOI: 10.1103/PhysRevB  the relatively simple problem of dislocation dynamics in the - FK 092101 },
   9 year = {1996},
  10 month = {Jan},
  11 date-added = {2009-03-06 11:32:45 +0100},
  12 date-modified = {2009-03-06 11:32:45 +0100},
  13 pmid = {13578320709420813869related:LY5bg77ib7wJ},
  14 URL = {http://link.aps.org/doi/10.1103/PhysRevB.67.092101},
  15 local-url = {file://localhost/Users/rieger/Documents/Papers/1996/Philos.%20Mag.%20A%20Phys%20Rev%20B/Weinan1996p262%20Weinan%20Heterogeneous%20multiscale%20method%20A%20general.pdf},
  16 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p262},
  17 rating = {0}
  18 }
  19
  20 @article{Bocquet:2005p615,
  21 author = {Franck Bocquet and Christian Maurel and Jean-Marc Roussel and Mathieu Abel and Mathieu Koudia and Louis Porte},
  22 journal = {Phys. Rev. B},
  23 title = {Segregation-mediated capping of Volmer-Weber Cu islands grown onto Ag(111)},
  24 number = {7},
  25 pages = {1--6},
  26 volume = {71},
  27 year = {2005},
  28 month = {Feb},
  29 date-added = {2009-07-20 12:05:10 +0200},
  30 date-modified = {2009-07-20 12:05:10 +0200},
  31 doi = {10.1103/PhysRevB.71.075405},
  32 local-url = {file://localhost/Users/rieger/Documents/Papers/2005/Phys.%20Rev.%20B/Bocquet2005p615%20Bocquet%20Segregation-mediated%20capping%20of%20Volmer-Weber%20Cu.pdf},
  33 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p615},
  34 read = {Yes},
  35 rating = {0}
  36 }
  37
  38 @Article{Perkins:1994p522,
  39 author = {Leslie S Perkins and Andrew E DePristo},
  40 journal = {Surface Science},
  41 title = {Heterogeneous adatom diffusion on fcc( 100) surfaces:
  42 Ni, Cu, Rh, Pd, and Ag },
  43 abstract = {We present activation barriers and prefactors for the migration of heterogeneous adatoms on fcc(100) surfaces. Two
  44 mechanisms are considered in this paper: (1) hopping of the adatom from one four-fold hollow site to an adjacent four-fold
  45 hollow site via a two-fold bridge site; and (2) exchange of the adatom with an atom in the first surface layer. Twenty
  46 heterogeneous combinations of Ni, Cu, Rh, Pd, and Ag were treated using transition state theory, and select comparisons
  47 were made to the results of finite temperature molecular dynamics simulations. The interaction potentials were generated
  48 using the molecular dynamics/hionte Carlo corrected effective medium (MD/MC-CEM) theory throughout. We find that
  49 the final state energies differ due to the variation of metallic bonding with coordination for the different types of metal
  50 atoms. This variation with coordination is reflected in the surface energies of the two metals, and thus this macroscopic
  51 quantity can be used to correlate the amount of energy gained or released when the adatom displaces a surface atom. Due to
  52 the non-directional character of metallic bonding in the fee metals, this difference in energetic stability of final
  53 configurations is also found to generally determine whether bridge hopping diffusion or atomic displacement is the dominant
  54 kinetic process in these heterogeneous systems.
  55 },
  56 affiliation = {Department of Chemistry andAmes Laboratory Iowa State University, Ames, L4 50011, USA },
  57 pages = {225--231},
  58 volume = {319},
  59 year = {1994},
  60 month = {Jan},
  61 language = {English},
  62 keywords = {Phosphate, Fermentation, Potato, Response-Surface Methodology, Glucoamylase, Optimization, Acid, Kinetics, Sugarcane Bagasse, Starch, Enzymatic Hydrolysis, Alpha-Amylase, Chestnut Puree},
  63 date-added = {2009-03-11 13:38:58 +0100},
  64 date-modified = {2009-03-11 13:42:53 +0100},
  65 local-url = {file://localhost/Users/rieger/Documents/Papers/1994/Surface%20Science/Perkins1994p522%20Perkins%20Heterogeneous%20adatom%20diffusion%20on%20fcc.pdf},
  66 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p522},
  67 rating = {0}
  68 }
  69
  70 @article{Singh:2007p177,
  71 author = {S Singh and S Das},
  72 journal = {The Journal of Chemical Physics},
  73 title = {A density functional model for the binary crystal of hard spheres with vacancies},
  74 abstract = { Rev. B 37, 1936 (1988). TVRamakrishnan and M.Yussouff, `` - -  of ,'' Phys. Rev. B 19, 2775 (1979). },
  75 year = {2007},
  76 month = {Jan},
  77 date-added = {2009-03-06 11:28:45 +0100},
  78 date-modified = {2009-03-06 11:28:45 +0100},
  79 pmid = {related:DyOoQU0FfDwJ:scholar.google.com/},
  80 URL = {http://link.aip.org/link/?JCPSA6/126/064507/1},
  81 local-url = {file://localhost/Users/rieger/Documents/Papers/2007/The%20Journal%20of%20Chemical%20Physics/Singh2007p177%20Singh%20A%20density%20functional%20model%20for.pdf},
  82 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p177},
  83 rating = {0}
  84 }
  85
  86 @article{Lerch:2009p591,
  87 author = {D Lerch and O Wieckhorst and G L W Hart and R W Forcade and S M{\"u}ller},
  88 journal = {Modelling Simul. Mater. Sci. Eng.},
  89 title = {UNCLE: a code for constructing cluster expansions for arbitrary lattices with minimal user-input},
  90 number = {5},
  91 pages = {055003},
  92 volume = {17},
  93 year = {2009},
  94 month = {Jun},
  95 date-added = {2009-06-08 15:55:29 +0200},
  96 date-modified = {2009-06-08 15:55:29 +0200},
  97 doi = {10.1088/0965-0393/17/5/055003},
  98 pii = {S0965-0393(09)04915-8},
  99 local-url = {file://localhost/Users/rieger/Documents/Papers/2009/Modelling%20Simul.%20Mater.%20Sci.%20Eng./Lerch2009p591%20Lerch%20UNCLE%20a%20code%20for%20constructing.pdf},
 100 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p591},
 101 read = {Yes},
 102 rating = {0}
 103 }
 104
 105 @article{Holzwarth:1997p599,
 106 author = {N Holzwarth and G Matthews and R Dunning and A Tackett {\ldots}},
 107 journal = {Physical Review-Section B-Condensed Matter},
 108 title = {Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave {\ldots}},
 109 abstract = {Comparison of the  augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids. },
 110 year = {1997},
 111 month = {Jan},
 112 date-added = {2009-07-07 16:22:28 +0200},
 113 date-modified = {2009-07-07 16:22:28 +0200},
 114 pmid = {11827513587890540174related:jk5SfvHEI6QJ},
 115 URL = {http://link.aps.org/doi/10.1103/PhysRevB.55.2005},
 116 local-url = {file://localhost/Users/rieger/Documents/Papers/1997/Physical%20Review-Section%20B-Condensed%20Matter/Holzwarth1997p599%20Holzwarth%20Comparison%20of%20the%20projector%20augmented-wave.pdf},
 117 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p599},
 118 rating = {0}
 119 }
 120
 121 @article{Yu:1996p5,
 122 author = {B D Yu and Matthias Scheffler},
 123 journal = {Physical Review Letters},
 124 title = {Anisotropy of Growth of the Close-Packed Surfaces of Silver},
 125 abstract = {The growth morphology of clean silver exhibits a profound anisotropy: The growing surface of
 126 Ag(111) is typically very rough while that of Ag(100) is smooth and flat. This serious and important
 127 difference is unexpected, not understood, and hitherto not observed for any other metal. Using density
 128 functional theory calculations of self-diffusion on flat and stepped Ag(100) we find, for example, that at
 129 flat regions a hopping mechanism is favored, while across step edges diffusion proceeds by an exchange
 130 process. The calculated microscopic parameters explain the experimentally reported growth properties.},
 131 affiliation = {Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany},
 132 number = {6},
 133 pages = {1095--1098},
 134 volume = {77},
 135 year = {1996},
 136 month = {Jul},
 137 date-added = {2009-03-05 12:37:48 +0100},
 138 date-modified = {2009-03-06 11:10:07 +0100},
 139 doi = {10.1103/PhysRevLett.77.1095},
 140 local-url = {file://localhost/Users/rieger/Documents/Papers/1996/Physical%20Review%20Letters/Yu1996p5%20Yu%20Anisotropy%20of%20Growth%20of%20the.pdf},
 141 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p5},
 142 rating = {0}
 143 }
 144
 145 @article{Crljen:2003p588,
 146 author = {Z Crljen and P Lazic and D Sokcevic and R Brako},
 147 journal = {Phys. Rev. B},
 148 title = {Relaxation and reconstruction on (111) surfaces of Au, Pt, and Cu},
 149 abstract = {   on (111) surfaces of Au, Pt, and Cu. {\v Z}.  PHYSICAL REVIEW B 68, 195411 2003    on ,,111... },
 150 year = {2003},
 151 month = {Jan},
 152 date-added = {2009-05-13 15:50:59 +0200},
 153 date-modified = {2009-05-13 15:50:59 +0200},
 154 pmid = {14118503559361922871related:NwfbJy8A78MJ},
 155 URL = {http://link.aps.org/doi/10.1103/PhysRevB.68.195411},
 156 local-url = {file://localhost/Users/rieger/Documents/Papers/2003/Phys.%20Rev.%20B/Crljen2003p588%20Crljen%20Relaxation%20and%20reconstruction%20on%20(111).pdf},
 157 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p588},
 158 rating = {0}
 159 }
 160
 161 @article{Rutenbar:1989p542,
 162 author = {R Rutenbar},
 163 journal = {IEEE Circuits and Devices Magazine},
 164 title = {Simulated annealing algorithms: An overview},
 165 abstract = { Rob A. Rutenbar Introduction   is a technique for combinatorial op- timization problems, such as minimizing functions of very many variables. },
 166 year = {1989},
 167 month = {Jan},
 168 date-added = {2009-04-23 16:42:18 +0200},
 169 date-modified = {2009-04-23 16:42:18 +0200},
 170 pmid = {17353170041444671501related:DaBCLzbY0vAJ},
 171 URL = {http://ieeexplore.ieee.org/xpls/abs_all.jsp?arnumber=17235},
 172 local-url = {file://localhost/Users/rieger/Documents/Papers/1989/IEEE%20Circuits%20and%20Devices%20Magazine/Rutenbar1989p542%20Rutenbar%20Simulated%20annealing%20algorithms%20An%20overview.pdf},
 173 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p542},
 174 rating = {0}
 175 }
 176
 177 @article{Pushpa:2009p583,
 178 author = {Raghani Pushpa and Silvia N Santalla},
 179 journal = {Phys. Rev. B},
 180 title = {Reconstruction of the second layer of Ag on Pt(111): Extended Frenkel-Kontorova model},
 181 number = {8},
 182 pages = {1--6},
 183 volume = {79},
 184 year = {2009},
 185 month = {Feb},
 186 date-added = {2009-05-12 10:55:40 +0200},
 187 date-modified = {2009-05-12 10:55:40 +0200},
 188 doi = {10.1103/PhysRevB.79.085409},
 189 local-url = {file://localhost/Users/rieger/Documents/Papers/2009/Phys.%20Rev.%20B/Pushpa2009p583%20Pushpa%20Reconstruction%20of%20the%20second%20layer.pdf},
 190 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p583},
 191 rating = {0}
 192 }
 193
 194 @article{Hamilton:1996p597,
 195 author = {J Hamilton},
 196 journal = {Physical Review Letters},
 197 title = {Magic size effects for heteroepitaxial island diffusion},
 198 abstract = {   for Heteroepitaxial Island Diffusion. JC Hamilton Sandia National Laboratory, Livermore, California 94550. Received 5 April 1996 },
 199 year = {1996},
 200 month = {Jan},
 201 date-added = {2009-06-25 14:58:01 +0200},
 202 date-modified = {2009-06-25 14:58:01 +0200},
 203 pmid = {3261118343741987578related:-lpAAdvRQS0J},
 204 URL = {http://link.aps.org/doi/10.1103/PhysRevLett.77.885},
 205 local-url = {file://localhost/Users/rieger/Documents/Papers/1996/Physical%20Review%20Letters/Hamilton1996p597%20Hamilton%20Magic%20size%20effects%20for%20heteroepitaxial.pdf},
 206 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p597},
 207 rating = {0}
 208 }
 209
 210 @article{Zaum:2007p521,
 211 author = {C Zaum},
 212 title = {Schnelle Rastertunnelmikrospie: Entwicklung einer Echtzeitsteuerung und Dynamik heteroepitaktischer Cu-Inseln auf Ag(100)},
 213 affiliation = {Leibniz Universi{\"a}t Hannover},
 214 pages = {1--115},
 215 year = {2007},
 216 month = {Oct},
 217 date-added = {2009-03-10 15:59:42 +0100},
 218 date-modified = {2009-03-10 16:01:55 +0100},
 219 local-url = {file://localhost/Users/rieger/Documents/Papers/2007/Unknown/Zaum2007p521%20Zaum%20Schnelle%20Rastertunnelmikrospie%20Entwicklung%20einer%20Echtzeitsteuerung.pdf},
 220 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p521},
 221 read = {Yes},
 222 rating = {0}
 223 }
 224
 225 @article{Tackett:1997p598,
 226 author = {A Tackett and R Dunning and G Matthews and N Holzwarth},
 227 journal = {American Physical Society},
 228 title = {Incorporation of an Adaptive Real Space Grid in the Projector Augmented Wave Method},
 229 abstract = {Title: Incorporation of an Adaptive Real Space Grid in the  Augmented Wave Method. Authors: Tackett, AR; Dunning, RB; Matthews, G. Eric; Holzwarth, NAW },
 230 year = {1997},
 231 month = {Jan},
 232 date-added = {2009-07-07 16:22:42 +0200},
 233 date-modified = {2009-07-07 16:22:42 +0200},
 234 URL = {http://adsabs.harvard.edu/abs/1997APS..MAR.G2402T},
 235 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p598},
 236 rating = {0}
 237 }
 238
 239 @article{Radhakrishnan:2002p150,
 240 author = {R Radhakrishnan and B Trout},
 241 journal = {The Journal of Chemical Physics},
 242 title = {A new approach for studying nucleation phenomena using molecular simulations: Application to CO {\ldots}},
 243 abstract = { 1995). TV Ramakrishnan and M. Yussouff, `` -  - of ,'' Phys. Rev. B 19, 2775 (1979). },
 244 year = {2002},
 245 month = {Jan},
 246 date-added = {2009-03-06 11:24:33 +0100},
 247 date-modified = {2009-03-06 11:24:33 +0100},
 248 pmid = {17204039818123836731related:O33yTBAHwe4J},
 249 URL = {http://link.aip.org/link/?JCPSA6/117/1786/1},
 250 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p150},
 251 rating = {0}
 252 }
 253
 254 @article{Baskes:1992p2727,
 255 author = {MI Baskes},
 256 journal = {Phys. Rev. B},
 257 title = {Modified embedded-atom potentials for cubic materials and impurities},
 258 affiliation = {Materials and Process Research Department, Sandia National Laboratories, Livermore, California, USA},
 259 number = {45},
 260 pages = {2727--2742},
 261 volume = {46},
 262 year = {1992},
 263 date-added = {2009-06-24 17:12:28 +0200},
 264 date-modified = {2009-06-25 14:59:27 +0200},
 265 local-url = {file://localhost/Users/rieger/Documents/Papers/1992/Phys.%20Rev.%20B/Baskes1992p2727%20Baskes%20Modified%20embedded-atom%20potentials%20for%20cubic.pdf},
 266 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p596},
 267 rating = {0}
 268 }
 269
 270 @article{Bogicevic:2000p577,
 271 author = {A Bogicevic and S Ovesson and P Hyldgaard and BI Lundqvist and H Brune and DR Jennison},
 272 journal = {Physical Review Letters},
 273 title = {Nature, strength, and consequences of indirect adsorbate interactions on metals},
 274 abstract = {Atoms and molecules adsorbed on metals affect each other indirectly even over considerable distances.
 275 Via systematic density-functional calculations, we establish the nature and strength of such interactions,
 276 and explain for what adsorbate systems they critically affect important materials properties. This is
 277 verified in kinetic Monte Carlo simulations of epitaxial growth, which help rationalize a number of
 278 recent experimental reports on anomalously low diffusion prefactors.},
 279 number = {9},
 280 pages = {1910--1913},
 281 volume = {85},
 282 year = {2000},
 283 date-added = {2009-05-12 10:32:12 +0200},
 284 date-modified = {2009-05-12 10:41:50 +0200},
 285 pmid = {640728912058324726related:9haPAI1T5AgJ},
 286 local-url = {file://localhost/Users/rieger/Documents/Papers/2000/Physical%20Review%20Letters/Bogicevic2000p577%20Bogicevic%20Nature%20strength%20and%20consequences%20of.pdf},
 287 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p577},
 288 rating = {0}
 289 }
 290
 291 @Article{Croset:2000p602,
 292 author = {B Croset and C de Beauvais},
 293 journal = {Phys. Rev. B},
 294 title = {Self-organization of stressed surfaces: The role of local relaxations},
 295 abstract = {We investigate, in a very simple form and using a continuum approach, the influence of the Frenkel-Kontorova mechanism on the self-organization of stressed chemisorbed layers on an anisotropic surface. The long-range substrate-mediated interactions are still the driving force for self-organization but short-range relaxations of the adsorbate domains play an important role. When the adsorbate film includes dislocations at high coverage, special values of the adsorbate domain size are favored. Surprisingly, short-range relaxations are still important for registered adsorbate films leading to modifications of Marchenko predictions.},
 296 affiliation = {Univ Paris 07, Phys Solides Grp, UMR CNRS 75 88, F-75251 Paris, France},
 297 number = {4},
 298 pages = {3039--3042},
 299 volume = {61},
 300 year = {2000},
 301 month = {Jan},
 302 language = {English},
 303 keywords = {Ni(111)},
 304 date-added = {2009-07-07 17:21:32 +0200},
 305 date-modified = {2009-07-07 17:24:09 +0200},
 306 pmid = {000085348300092},
 307 local-url = {file://localhost/Users/rieger/Documents/Papers/2000/Phys.%20Rev.%20B/Croset2000p602%20Croset%20Self-organization%20of%20stressed%20surfaces%20The.pdf},
 308 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p602},
 309 rating = {0}
 310 }
 311
 312 @article{Najafabadi:1993p610,
 313 author = {R Najafabadi and DJ Srolovitz and E Ma and M Atzmon},
 314 journal = {Journal of Applied Physics},
 315 title = {Thermodynamic properties of metastable Ag-Cu alloys},
 316 number = {5},
 317 pages = {3144},
 318 volume = {74},
 319 year = {1993},
 320 date-added = {2009-07-08 11:09:26 +0200},
 321 date-modified = {2009-07-08 11:10:39 +0200},
 322 pmid = {3157472085065496156&hl=en&num=50related:XHaK4iGY0SsJ:scholar.google.com/&hl=en&num=50},
 323 local-url = {file://localhost/Users/rieger/Documents/Papers/1993/Journal%20of%20Applied%20Physics/Najafabadi1993p610%20Najafabadi%20Thermodynamic%20properties%20of%20metastable%20Ag-Cu.pdf},
 324 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p610},
 325 rating = {0}
 326 }
 327
 328 @article{Popovic:1963p47,
 329 author = {M Popovi{\'c} and M Jari{\'c}},
 330 journal = {J. Chem. Phys Phys Rev B},
 331 title = {Freezing of the hard-sphere liquid},
 332 abstract = { /v38/p808 DOI: 10.1103/PhysRevB.38.808. (Some reference links may require a separate subscription.). TV Ramakrishnan and M. Yussouff, Phys. Rev. B ,  ( },
 333 year = {1963},
 334 month = {Jan},
 335 date-added = {2009-03-06 11:17:50 +0100},
 336 date-modified = {2009-03-06 11:17:50 +0100},
 337 URL = {http://link.aps.org/doi/10.1103/PhysRevB.38.808},
 338 local-url = {file://localhost/Users/rieger/Documents/Papers/1963/J.%20Chem.%20Phys%20Phys%20Rev%20B/Popovic1963p47%20Popovi%C4%87%20Freezing%20of%20the%20hard-sphere%20liquid.pdf},
 339 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p47},
 340 rating = {0}
 341 }
 342
 343 @article{Hagelaar:2009p600,
 344 author = {J. H. A Hagelaar and A. P. J Jansen and C. F. J Flipse},
 345 journal = {Phys. Rev. B},
 346 title = {Formation of ordered structures of NO on Rh(111)},
 347 abstract = {},
 348 number = {11},
 349 pages = {1--11},
 350 volume = {79},
 351 year = {2009},
 352 month = {Mar},
 353 date-added = {2009-07-07 16:26:26 +0200},
 354 date-modified = {2009-07-07 16:26:26 +0200},
 355 doi = {10.1103/PhysRevB.79.115414},
 356 local-url = {file://localhost/Users/rieger/Documents/Papers/2009/Phys.%20Rev.%20B/Hagelaar2009p600%20Hagelaar%20Formation%20of%20ordered%20structures%20of.pdf},
 357 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p600},
 358 rating = {0}
 359 }
 360
 361 @Article{FRANK:1949p604,
 362 author = {FC FRANK and JH VANDERMERWE},
 363 journal = {Proc R Soc Lon Ser-A},
 364 title = {ONE-DIMENSIONAL DISLOCATIONS .1. STATIC THEORY},
 365 abstract = {},
 366 number = {1053},
 367 pages = {205--216},
 368 volume = {198},
 369 year = {1949},
 370 month = {Jan},
 371 language = {English},
 372 date-added = {2009-07-08 10:58:00 +0200},
 373 date-modified = {2009-07-08 10:59:50 +0200},
 374 pmid = {A1949XZ67000005},
 375 local-url = {file://localhost/Users/rieger/Documents/Papers/1949/Proc%20R%20Soc%20Lon%20Ser-A/FRANK1949p604%20FRANK%20ONE-DIMENSIONAL%20DISLOCATIONS%20.1.%20STATIC%20THEORY.pdf},
 376 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p604},
 377 rating = {0}
 378 }
 379
 380 @article{Frank:1949p607,
 381 author = {FC Frank and JH Van der Merwe},
 382 journal = {Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences},
 383 title = {One-dimensional dislocations. II. Misfitting monolayers and oriented overgrowth},
 384 pages = {216--225},
 385 year = {1949},
 386 date-added = {2009-07-08 11:00:39 +0200},
 387 date-modified = {2009-07-08 11:01:54 +0200},
 388 pmid = {2508982657250044284&hl=en&num=50related:fCkBAW-y0SIJ:scholar.google.com/&hl=en&num=50},
 389 local-url = {file://localhost/Users/rieger/Documents/Papers/1949/Proceedings%20of%20the%20Royal%20Society%20of%20London.%20Series.../Frank1949p607%20Frank%20One-dimensional%20dislocations.%20II.%20Misfitting%20monolayers.pdf},
 390 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p607},
 391 rating = {0}
 392 }
 393
 394 @article{Rodney:2008p584,
 395 author = {David Rodney and Laurent Proville},
 396 journal = {Phys. Rev. B},
 397 title = {Kink-pair nucleation on dislocations under stress in the two-dimensional Frenkel-Kontorova model},
 398 number = {10},
 399 pages = {1--9},
 400 volume = {78},
 401 year = {2008},
 402 month = {Sep},
 403 date-added = {2009-05-12 10:56:05 +0200},
 404 date-modified = {2009-05-12 10:56:05 +0200},
 405 doi = {10.1103/PhysRevB.78.104115},
 406 local-url = {file://localhost/Users/rieger/Documents/Papers/2008/Phys.%20Rev.%20B/Rodney2008p584%20Rodney%20Kink-pair%20nucleation%20on%20dislocations%20under.pdf},
 407 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p584},
 408 rating = {0}
 409 }
 410
 411 @article{Hamilton:2002p601,
 412 author = {JC Hamilton},
 413 journal = {Physical Review Letters},
 414 title = {Overlayer Strain Relief on Surfaces with Square Symmetry: Phase Diagram for a 2D Frenkel-Kontorova Model},
 415 number = {12},
 416 pages = {126101--126101},
 417 volume = {88},
 418 year = {2002},
 419 date-added = {2009-07-07 17:02:30 +0200},
 420 date-modified = {2009-07-07 17:03:20 +0200},
 421 pmid = {10760288129102279176related:CHL-_wo5VJUJ},
 422 local-url = {file://localhost/Users/rieger/Documents/Papers/2002/Physical%20Review%20Letters/Hamilton2002p601%20Hamilton%20Overlayer%20Strain%20Relief%20on%20Surfaces.pdf},
 423 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p601},
 424 rating = {0}
 425 }
 426
 427 @article{Kim:2006p28,
 428 author = {J Kim and S Garofalini},
 429 journal = {J. Appl. Phys Phys Rev B},
 430 title = {Modeling microstructural evolution using atomic density function and effective pair potentials},
 431 abstract = { Rev. B ,  (1979) [CAS]. S  dimensions. URL: http://link.aps.org/abstract/ /v78/e144109 DOI: 10.1103/PhysRevB.78.144109 PACS: 61.50.Ah. },
 432 year = {2006},
 433 month = {Jan},
 434 date-added = {2009-03-06 11:19:08 +0100},
 435 date-modified = {2009-03-06 11:19:08 +0100},
 436 URL = {http://link.aps.org/doi/10.1103/PhysRevB.78.144109},
 437 local-url = {file://localhost/Users/rieger/Documents/Papers/2006/J.%20Appl.%20Phys%20Phys%20Rev%20B/Kim2006p28%20Kim%20Modeling%20microstructural%20evolution%20using%20atomic.pdf},
 438 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p28},
 439 rating = {0}
 440 }
 441
 442 @article{Frank:1949p608,
 443 author = {FC Frank and JH Van der Merwe},
 444 journal = {Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences},
 445 title = {One-Dimensional Dislocations. III. Influence of the Second Harmonic Term in the Potential Representation, on the Properties of the Model},
 446 pages = {125--134},
 447 year = {1949},
 448 date-added = {2009-07-08 11:02:53 +0200},
 449 date-modified = {2009-07-08 11:03:38 +0200},
 450 pmid = {18051241803621361783&hl=en&num=50related:d2iI48fkgvoJ:scholar.google.com/&hl=en&num=50},
 451 local-url = {file://localhost/Users/rieger/Documents/Papers/1949/Proceedings%20of%20the%20Royal%20Society%20of%20London.%20Series.../Frank1949p608%20Frank%20One-Dimensional%20Dislocations.%20III.%20Influence%20of.pdf},
 452 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p608},
 453 rating = {0}
 454 }
 455
 456 @article{Fitzgerald:2008p582,
 457 author = {S. P Fitzgerald and D Nguyen-Manh},
 458 journal = {Physical Review Letters},
 459 title = {Peierls Potential for Crowdions in the bcc Transition Metals},
 460 number = {11},
 461 pages = {1--4},
 462 volume = {101},
 463 year = {2008},
 464 month = {Sep},
 465 date-added = {2009-05-12 10:55:18 +0200},
 466 date-modified = {2009-05-12 10:55:18 +0200},
 467 doi = {10.1103/PhysRevLett.101.115504},
 468 local-url = {file://localhost/Users/rieger/Documents/Papers/2008/Physical%20Review%20Letters/Fitzgerald2008p582%20Fitzgerald%20Peierls%20Potential%20for%20Crowdions%20in.pdf},
 469 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p582},
 470 rating = {0}
 471 }
 472
 473 @article{Yussouff:1981p29,
 474 author = {M Yussouff},
 475 journal = {Phys. Rev. B},
 476 title = {Generalized structural theory of freezing},
 477 abstract = { /v23/p5871 DOI: 10.1103/PhysRevB.23.5871. (Some reference links may require a separate subscription.). TV Ramakrishnan and M. Yussouff, Phys. Rev. B ,  },
 478 year = {1981},
 479 month = {Jan},
 480 date-added = {2009-03-06 11:16:56 +0100},
 481 date-modified = {2009-03-06 11:16:56 +0100},
 482 pmid = {18396549509148052001related:IQqoOU-sTf8J},
 483 URL = {http://link.aps.org/doi/10.1103/PhysRevB.23.5871},
 484 local-url = {file://localhost/Users/rieger/Documents/Papers/1981/Phys.%20Rev.%20B/Yussouff1981p29%20Yussouff%20Generalized%20structural%20theory%20of%20freezing.pdf},
 485 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p29},
 486 rating = {0}
 487 }
 488
 489 @article{Sprunger:1996p579,
 490 author = {PT Sprunger and E L{\ae}gsgaard and F Besenbacher},
 491 journal = {Physical Review-Section B-Condensed Matter},
 492 title = {Growth of Ag on Cu (100) studied by STM: From surface alloying to Ag superstructures},
 493 abstract = {The nucleation and growth of Ag on Cu(100) and the resulting surface structures have been studied with
 494 variable temperature (150 -- 330 K) scanning tunneling microscopy (STM). At temperatures below 250 K,
 495 islands of Ag, having a pseudohexagonal, c (10x2) overlayer structure, nucleate and grow on Cu terraces and
 496 at step edges at Ag subsaturation coverages. However, at temperatures at or above 300 K, a substitutional
 497 Ag-Cu surface alloy forms, showing that the formation of the surface alloy phase is an activated process. It is
 498 found that only a limited amount of Ag 􏰄􏰤0.13 ML􏰁 can be accommodated within the Cu􏰄100􏰁 surface layer.
 499 At higher coverages 􏰄0.13 ML􏰥􏰦Ag􏰪0.9 ML􏰁, the strain energy induced by the alloyed Ag becomes so high
 500 that the Ag atoms segregate into small patches of c 􏰄10􏰛2􏰁 superstructure located within the Cu surface layer.
 501 Upon Ag deposition at or above the first monolayer at 425 K, a simple pseudohexagonal overlayer structure is
 502 observed, indicating that the Ag-Ag interaction dictates the overall structure. Based on atomically resolved
 503 STM images of the c 􏰄10􏰛2􏰁 superstructure, a structural model is presented, and a mechanism is suggested
 504 which explains how the surface alloy phase is converted into the overlayer structure.},
 505 number = {11},
 506 pages = {8163--8171},
 507 volume = {54},
 508 year = {1996},
 509 date-added = {2009-05-12 10:48:20 +0200},
 510 date-modified = {2009-05-12 10:50:13 +0200},
 511 pmid = {5651532652048557738related:qibgAQFHbk4J},
 512 local-url = {file://localhost/Users/rieger/Documents/Papers/1996/Physical%20Review-Section%20B-Condensed%20Matter/Sprunger1996p579%20Sprunger%20Growth%20of%20Ag%20on%20Cu.pdf},
 513 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p579},
 514 rating = {0}
 515 }
 516
 517 @article{Blyholder:1964p586,
 518 author = {George Blyholder},
 519 journal = {J. Phys. Chem.},
 520 title = {Molecular Orbital View of Chemisorbed Carbon Monoxide},
 521 number = {10},
 522 pages = {2772--2777},
 523 volume = {68},
 524 year = {1964},
 525 month = {Oct},
 526 date-added = {2009-05-12 10:56:54 +0200},
 527 date-modified = {2009-05-12 10:56:54 +0200},
 528 doi = {10.1021/j100792a006},
 529 pii = {j100792a006},
 530 local-url = {file://localhost/Users/rieger/Documents/Papers/1964/J.%20Phys.%20Chem./Blyholder1964p586%20Blyholder%20Molecular%20Orbital%20View%20of%20Chemisorbed.pdf},
 531 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p586},
 532 rating = {0}
 533 }
 534
 535 @article{Haymet:1983p130,
 536 author = {A Haymet},
 537 journal = {The Journal of Chemical Physics},
 538 title = {A molecular theory for the freezing of hard spheres},
 539 abstract = { The transition is located from structural information about the liquid using a ‐    of . },
 540 year = {1983},
 541 month = {Jan},
 542 date-added = {2009-03-06 11:27:50 +0100},
 543 date-modified = {2009-03-06 11:27:50 +0100},
 544 pmid = {17450415555570755395related:Q-e-1H1ULPIJ},
 545 URL = {http://link.aip.org/link/?JCPSA6/78/4641/1},
 546 local-url = {file://localhost/Users/rieger/Documents/Papers/1983/The%20Journal%20of%20Chemical%20Physics/Haymet1983p130%20Haymet%20A%20molecular%20theory%20for%20the.pdf},
 547 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p130},
 548 rating = {0}
 549 }
 550
 551 @article{Yu:1997p4,
 552 author = {B D Yu and Matthias Scheffler},
 553 journal = {Phys. Rev. B},
 554 title = {Physical origin of exchange difussion on fcc(100) metal surfaces},
 555 abstract = {For the (100) surfaces of Pt and Ir, experiments revealed that self-diffusion proceeds by atomic exchange
 556 rather than hopping. Using density-functional theory we find that the physical origin of this phenomenon is
 557 different from that for Al, where it had been explained as being activated by the formation of directional bonds
 558 at the transition state. We predict that exchange diffusion should also occur on Au(100) and show that the
 559 tensile surface stress plays a crucial role for the exchange diffusion. This explains why the exchange process
 560 is favorable for the late 5 d , but not for 3 d and 4 d fcc(100) metal surfaces.},
 561 affiliation = {Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany},
 562 number = {24},
 563 pages = {569--572},
 564 volume = {56},
 565 year = {1997},
 566 month = {Dec},
 567 date-added = {2009-03-05 12:19:51 +0100},
 568 date-modified = {2009-03-06 11:10:07 +0100},
 569 local-url = {file://localhost/Users/rieger/Documents/Papers/1997/Phys.%20Rev.%20B/Yu1997p4%20Yu%20Physical%20origin%20of%20exchange%20difussion.pdf},
 570 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p4},
 571 rating = {0}
 572 }
 573
 574 @article{Dietterle:1998p617,
 575 author = {M Dietterle and T Will and DM Kolb},
 576 journal = {Surface Science},
 577 title = {The initial stages of Cu electrodeposition on Ag (100): An in situ STM study},
 578 number = {1-3},
 579 pages = {189--197},
 580 volume = {396},
 581 year = {1998},
 582 date-added = {2009-07-20 12:11:56 +0200},
 583 date-modified = {2009-07-20 12:12:56 +0200},
 584 pmid = {8219630751387147301&hl=en&num=50related:JdxOcZ7-EXIJ:scholar.google.com/&hl=en&num=50},
 585 local-url = {file://localhost/Users/rieger/Documents/Papers/1998/Surface%20Science/Dietterle1998p617%20Dietterle%20The%20initial%20stages%20of%20Cu.pdf},
 586 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p617},
 587 rating = {0}
 588 }
 589
 590 @article{Nourani:1998p594,
 591 author = {Y Nourani and B Andresen},
 592 journal = {J. Phys. A: Math. Gen},
 593 title = {A comparison of simulated annealing cooling strategies},
 594 number = {41},
 595 pages = {8373--8385},
 596 volume = {31},
 597 year = {1998},
 598 date-added = {2009-06-23 17:51:05 +0200},
 599 date-modified = {2009-06-23 17:51:42 +0200},
 600 pmid = {2084626436420540528related:cBg8-LIU7hwJ},
 601 local-url = {file://localhost/Users/rieger/Documents/Papers/1998/J.%20Phys.%20A%20Math.%20Gen/Nourani1998p594%20Nourani%20A%20comparison%20of%20simulated%20annealing.pdf},
 602 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p594},
 603 rating = {0}
 604 }
 605
 606 @article{Anonymous:2007p587,
 607 title = {VMD User's Guide},
 608 pages = {1--186},
 609 year = {2007},
 610 month = {Apr},
 611 date-added = {2009-05-12 10:58:04 +0200},
 612 date-modified = {2009-05-12 10:58:04 +0200},
 613 local-url = {file://localhost/Users/rieger/Documents/Papers/2007/Unknown/Anonymous2007p587%20%20VMD%20User's%20Guide.pdf},
 614 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p587},
 615 rating = {0}
 616 }
 617
 618 @article{Behm:1979p618,
 619 author = {RJ Behm and K Christmann and G Ertl and MA Van Hove and PA Thiel and WH Weinberg},
 620 journal = {Surface Science},
 621 title = {The structure of CO adsorbed on Pd (100): A leed and hreels analysis},
 622 number = {2-3},
 623 pages = {59--66},
 624 volume = {88},
 625 year = {1979},
 626 date-added = {2009-07-20 14:25:50 +0200},
 627 date-modified = {2009-07-20 15:51:03 +0200},
 628 pmid = {related:YnRfZRhu2YQJ:scholar.google.com/&hl=en&num=50},
 629 local-url = {file://localhost/Users/rieger/Documents/Papers/1979/Surface%20Science/Behm1979p618%20Behm%20The%20structure%20of%20CO%20adsorbed.pdf},
 630 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p618},
 631 rating = {0}
 632 }
 633
 634 @article{Uche:2009p622,
 635 author = {O. U Uche and D Perez and A. F Voter and J. C Hamilton},
 636 journal = {Physical Review Letters},
 637 title = {Rapid Diffusion of Magic-Size Islands by Combined Glide and Vacancy Mechanism},
 638 number = {4},
 639 pages = {1--4},
 640 volume = {103},
 641 year = {2009},
 642 month = {Jul},
 643 date-added = {2009-07-28 11:19:55 +0200},
 644 date-modified = {2009-07-28 11:19:55 +0200},
 645 doi = {10.1103/PhysRevLett.103.046101},
 646 local-url = {file://localhost/Users/rieger/Documents/Papers/2009/Physical%20Review%20Letters/Uche2009p622%20Uche%20Rapid%20Diffusion%20of%20Magic-Size%20Islands.pdf},
 647 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p622},
 648 rating = {0}
 649 }
 650
 651 @article{Labat:2004p616,
 652 author = {S Labat and F Bocquet and T Bigault and L Roussel and G Mikaelian and C Alfonso and A Charai and O Thomas},
 653 journal = {MATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS},
 654 title = {The Early Stages of Stress Development During Epitaxial Growth of Ag/Cu Multilayers},
 655 pages = {163--170},
 656 volume = {791},
 657 year = {2004},
 658 date-added = {2009-07-20 12:09:30 +0200},
 659 date-modified = {2009-07-20 12:10:34 +0200},
 660 pmid = {related:hZGUT5c1evMJ:scholar.google.com/&hl=en&num=50},
 661 local-url = {file://localhost/Users/rieger/Documents/Papers/2004/MATERIALS%20RESEARCH%20SOCIETY%20SYMPOSIUM%20PROCEEDINGS/Labat2004p616%20Labat%20The%20Early%20Stages%20of%20Stress.PDF},
 662 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p616},
 663 rating = {0}
 664 }
 665
 666 @article{Mansfield:1990p236,
 667 author = {M Mansfield and R Needs},
 668 journal = {Journal of Physics: Condensed Matter},
 669 title = {Application of the Frenkel-Kontorova model to surface reconstructions},
 670 abstract = { Application of the - model to surface reconstructions  fitted a form of the - model to the experimental data of Harten et a1 },
 671 year = {1990},
 672 month = {Jan},
 673 date-added = {2009-03-06 11:30:59 +0100},
 674 date-modified = {2009-03-06 11:30:59 +0100},
 675 pmid = {3348852616129105382related:5k2DHbaDeS4J},
 676 URL = {http://www.iop.org/EJ/article/0953-8984/2/10/004/cmv2i10p2361.pdf},
 677 local-url = {file://localhost/Users/rieger/Documents/Papers/1990/Journal%20of%20Physics%20Condensed%20Matter/Mansfield1990p236%20Mansfield%20Application%20of%20the%20Frenkel-Kontorova%20model-1.pdf},
 678 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p236},
 679 rating = {0}
 680 }
 681
 682 @article{Pushpa:2003p590,
 683 author = {R Pushpa and S Narasimhan},
 684 journal = {Phys. Rev},
 685 title = {Reconstruction of Pt (111) and domain patterns on close-packed metal surfaces},
 686 abstract = {Reconstruction of Pt(111) and   on close-packed metal surfaces. Raghani Pushpa and Shobhana Narasimhan * Jawaharlal },
 687 year = {2003},
 688 month = {Jan},
 689 date-added = {2009-05-13 15:54:51 +0200},
 690 date-modified = {2009-05-13 15:54:51 +0200},
 691 pmid = {672046939409904254related:fnLqdyGXUwkJ},
 692 URL = {http://link.aps.org/doi/10.1103/PhysRevB.67.205418},
 693 local-url = {file://localhost/Users/rieger/Documents/Papers/2003/Phys.%20Rev/Pushpa2003p590%20Pushpa%20Reconstruction%20of%20Pt%20(111)%20and.pdf},
 694 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p590},
 695 rating = {0}
 696 }
 697
 698 @article{Mueller:2009p624,
 699 author = {Tim Mueller and Gerbrand Ceder},
 700 journal = {Phys. Rev. B},
 701 title = {Bayesian approach to cluster expansions},
 702 abstract = {},
 703 number = {2},
 704 pages = {1--13},
 705 volume = {80},
 706 year = {2009},
 707 month = {Jul},
 708 date-added = {2009-08-03 12:58:03 +0200},
 709 date-modified = {2009-08-03 12:58:03 +0200},
 710 doi = {10.1103/PhysRevB.80.024103},
 711 local-url = {file://localhost/Users/rieger/Documents/Papers/2009/Phys.%20Rev.%20B/Mueller2009p624%20Mueller%20Bayesian%20approach%20to%20cluster%20expansions.pdf},
 712 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p624},
 713 rating = {0}
 714 }
 715
 716 @article{Valera:2001p117,
 717 author = {M Valera and R Bielby and F Pinski and D Johnson},
 718 journal = {The Journal of Chemical Physics},
 719 title = {Unbiased density functional solutions of freezing in binary mixtures of hard or soft spheres},
 720 abstract = { References. TV Ramakrishnan and M. Yussouff, `` -  -  of ,'' Phys. Rev. B 19, 2775 (1979). Y. Singh, Phys. Rep. },
 721 year = {2001},
 722 month = {Jan},
 723 date-added = {2009-03-06 11:25:47 +0100},
 724 date-modified = {2009-03-06 11:25:47 +0100},
 725 pmid = {15019556015157791663related:r8uPZ54ucNAJ},
 726 URL = {http://link.aip.org/link/?JCPSA6/115/5213/1},
 727 local-url = {file://localhost/Users/rieger/Documents/Papers/2001/The%20Journal%20of%20Chemical%20Physics/Valera2001p117%20Valera%20Unbiased%20density%20functional%20solutions%20of.pdf},
 728 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p117},
 729 rating = {0}
 730 }
 731
 732 @article{Feraoun:2002p613,
 733 author = {H Feraoun},
 734 journal = {Superlattices and Microstructures},
 735 title = {A new form of the Sutton--Chen potential for the Cu--Ag alloys},
 736 number = {6},
 737 pages = {297--313},
 738 volume = {31},
 739 year = {2002},
 740 month = {Jun},
 741 date-added = {2009-07-08 11:12:57 +0200},
 742 date-modified = {2009-07-08 11:12:57 +0200},
 743 doi = {10.1006/spmi.2002.1049},
 744 pii = {S0749-6036(02)91049-9},
 745 local-url = {file://localhost/Users/rieger/Documents/Papers/2002/Superlattices%20and%20Microstructures/Feraoun2002p613%20Feraoun%20A%20new%20form%20of%20the.pdf},
 746 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p613},
 747 read = {Yes},
 748 rating = {0}
 749 }
 750
 751 @article{Kresse:1999p3,
 752 author = {G Kresse and D Joubert},
 753 journal = {Phys. Rev. B},
 754 title = {From ultrasoft pseudopotentials to the projector augmented-wave method},
 755 abstract = {The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl{\"o}chl's projector
 756 augmented wave (PAW) method is derived. It is shown that the total energy functional for US pseudopotentials
 757 can be obtained by linearization of two terms in a slightly modified PAW total energy functional. The Hamil-
 758 ton operator, the forces, and the stress tensor are derived for this modified PAW functional. A simple way to
 759 implement the PAW method in existing plane-wave codes supporting US pseudopotentials is pointed out. In
 760 addition, critical tests are presented to compare the accuracy and efficiency of the PAW and the US pseudo-
 761 potential method with relaxed core all electron methods. These tests include small molecules
 762 ( H2 , H2O, Li2 , N2 , F2 , BF3 , SiF4) and several bulk systems (diamond, Si, V, Li, Ca, CaF2, Fe, Co, Ni).
 763 Particular attention is paid to the bulk properties and magnetic energies of Fe, Co, and Ni.},
 764 affiliation = {Institut f{\"u}r Theoretische Physik, Technische Universit{\"a}t Wien},
 765 number = {3},
 766 pages = {1758--1775},
 767 volume = {59},
 768 year = {1999},
 769 month = {Jan},
 770 date-added = {2009-03-05 11:44:33 +0100},
 771 date-modified = {2009-03-05 11:48:14 +0100},
 772 local-url = {file://localhost/Users/rieger/Documents/Papers/1999/Phys.%20Rev.%20B/Kresse1999p3%20Kresse%20From%20ultrasoft%20pseudopotentials%20to%20the.pdf},
 773 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p3},
 774 read = {Yes},
 775 rating = {0}
 776 }
 777
 778 @article{Yu:1997p6,
 779 author = {B D Yu and Matthias Scheffler},
 780 journal = {Phys. Rev. B},
 781 title = {Ab initio study of step formation and self-diffusion on Ag(100)},
 782 abstract = {Using the plane-wave pseudopotential method, we performed density-functional theory calculations on the
 783 stability of steps and self-diffusion processes on Ag(100). Our calculated step formation energies show that the
 784 (111)-faceted step is more stable than the (110)-faceted step. In accordance with experimental observations we
 785 find that the equilibrium island shape should be octagonal very close to a square with predominately (111)-
 786 faceted steps. For the (100) surface of fcc metals atomic migration proceeds by hopping or exchange processes.
 787 For Ag(100), we find that adatoms diffuse across flat surfaces preferentially by hopping. Adatoms approaching
 788 the close-packed (111)-faceted step edges descend from the upper terrace to the lower level by an atomic
 789 exchange with an energy barrier almost identical to the diffusion barrier on flat surface regions. Thus, within
 790 our numerical accuracy ( +- 0.05 eV), there is no additional step-edge barrier to descent. This provides a
 791 natural explanation for the experimental observations of the smooth two-dimensional growth in homoepitaxy
 792 of Ag(100). Inspection of experimental results of other fcc crystal surfaces indicates that our result holds quite
 793 generally.},
 794 affiliation = {Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany},
 795 number = {10},
 796 pages = {13916--13924},
 797 volume = {55},
 798 year = {1997},
 799 month = {May},
 800 date-added = {2009-03-05 12:57:17 +0100},
 801 date-modified = {2009-03-06 11:10:07 +0100},
 802 local-url = {file://localhost/Users/rieger/Documents/Papers/1997/Phys.%20Rev.%20B/Yu1997p6%20Yu%20Ab%20initio%20study%20of%20step.pdf},
 803 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p6},
 804 rating = {0}
 805 }
 806
 807 @article{Ramakrishnan:1979p138,
 808 author = {T Ramakrishnan and M Yussouff},
 809 journal = {Phys. Rev. B},
 810 title = {First-principles order-parameter theory of freezing},
 811 abstract = {Title: -  -  of . Authors: Ramakrishnan, TV; Yussouff, M. Affiliation: Department of Physics },
 812 year = {1979},
 813 month = {Jan},
 814 date-added = {2009-03-06 11:23:01 +0100},
 815 date-modified = {2009-03-06 11:23:01 +0100},
 816 pmid = {16709577358529962365related:faEWkhNY5OcJ},
 817 URL = {http://adsabs.harvard.edu/abs/1979PhRvB..19.2775R},
 818 local-url = {file://localhost/Users/rieger/Documents/Papers/1979/Phys.%20Rev.%20B/Ramakrishnan1979p138%20Ramakrishnan%20First-principles%20order-parameter%20theory%20of%20freezing.pdf},
 819 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p138},
 820 rating = {0}
 821 }
 822
 823 @article{Vanossi:2001p233,
 824 author = {A Vanossi and J Roder and A Bishop and V Bortolani},
 825 journal = {PHYSICAL REVIEW-SERIES E-},
 826 title = {Driven, underdamped Frenkel-Kontorova model on a quasiperiodic substrate},
 827 abstract = { Driven, underdamped - model on a quasiperiodic substrate. A. Vanossi 1,2,3 , J. R{\"o}der 1 , AR Bishop 1 , and V. Bortolani },
 828 year = {2001},
 829 month = {Jan},
 830 date-added = {2009-03-06 11:29:32 +0100},
 831 date-modified = {2009-03-06 11:29:32 +0100},
 832 pmid = {1179102528416137610related:ikECoIADXRAJ},
 833 URL = {http://link.aps.org/doi/10.1103/PhysRevE.63.017203},
 834 local-url = {file://localhost/Users/rieger/Documents/Papers/2001/PHYSICAL%20REVIEW-SERIES%20E-/Vanossi2001p233%20Vanossi%20Driven%20underdamped%20Frenkel-Kontorova%20model%20on.pdf},
 835 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p233},
 836 rating = {0}
 837 }
 838
 839 @article{VandeVondele:2005p580,
 840 author = {J VandeVondele and M Krack and F Mohamed and M Parrinello and T Chassaing and J Hutter},
 841 journal = {Computer Physics Communications},
 842 title = {Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach},
 843 number = {2},
 844 pages = {103--128},
 845 volume = {167},
 846 year = {2005},
 847 date-added = {2009-05-12 10:52:16 +0200},
 848 date-modified = {2009-05-12 10:52:37 +0200},
 849 pmid = {1437679869981763046related:5iX-fjmq8xMJ},
 850 local-url = {file://localhost/Users/rieger/Documents/Papers/2005/Computer%20Physics%20Communications/VandeVondele2005p580%20VandeVondele%20Quickstep%20Fast%20and%20accurate%20density.pdf},
 851 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p580},
 852 rating = {0}
 853 }
 854
 855 @article{Schultz:1999p593,
 856 author = {PA Schultz},
 857 journal = {PHYSICAL REVIEW-SERIES B-},
 858 title = {Local electrostatic moments and periodic boundary conditions},
 859 abstract = {Electronic structure calculations frequently invoke the supercell approximation and solve for electrostatic
 860 potentials within periodic boundary conditions. For systems that are electronically charged, or contain dipole
 861 (or higher) moments, this artifice introduces spurious potentials due to interactions between the system and
 862 multipole moments of its periodic images in aperiodic directions. I describe a method to handle properly the
 863 multipole moments of the electron density in electronic structure calculations using supercells. The density is
 864 divided into two pieces. A model local density is constructed to match multipole moments of the full density.
 865 The potential from this piece is obtained treating this density as isolated. With the density of this local-moment
 866 countercharge removed from the full density, the remainder density no longer contains moments with long-
 867 range potentials, and its electrostatic potential can be evaluated accurately using periodic boundary conditions.
 868 },
 869 pages = {1551--1554},
 870 volume = {60},
 871 year = {1999},
 872 date-added = {2009-06-23 14:55:08 +0200},
 873 date-modified = {2009-06-23 14:57:09 +0200},
 874 pmid = {10304130696139332307related:01qVRkag_44J},
 875 local-url = {file://localhost/Users/rieger/Documents/Papers/1999/PHYSICAL%20REVIEW-SERIES%20B-/Schultz1999p593%20Schultz%20Local%20electrostatic%20moments%20and%20periodic.pdf},
 876 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p593},
 877 read = {Yes},
 878 rating = {0}
 879 }
 880
 881 @article{Pushpa:2009p254,
 882 author = {R Pushpa and J Rodr{\'\i}guez-Laguna and S Santalla},
 883 journal = {Phys. Rev. B},
 884 title = {Reconstruction of the second layer of Ag on Pt (111): Extended Frenkel-Kontorova model},
 885 abstract = { Pt(111) is analyzed theoretically, employing a vertically extended - model whose  URL: http://link.aps.org/abstract/ /v79/e085409 DOI: 10.1103 },
 886 year = {2009},
 887 month = {Jan},
 888 date-added = {2009-03-06 11:31:55 +0100},
 889 date-modified = {2009-03-06 13:29:27 +0100},
 890 URL = {http://link.aps.org/doi/10.1103/PhysRevB.79.085409},
 891 local-url = {file://localhost/Users/rieger/Documents/Papers/2009/Phys.%20Rev.%20B/Pushpa2009p254%20Pushpa%20Reconstruction%20of%20the%20second%20layer.pdf},
 892 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p254},
 893 read = {Yes},
 894 rating = {0}
 895 }
 896
 897 @article{RodriguezLaguna:2005p585,
 898 author = {Javier Rodr{\'\i}guez-Laguna and Silvia N Santalla},
 899 journal = {Phys. Rev. B},
 900 title = {Vertically extended Frenkel-Kontorova model: A real space renormalization group study},
 901 number = {12},
 902 pages = {1--8},
 903 volume = {72},
 904 year = {2005},
 905 month = {Sep},
 906 date-added = {2009-05-12 10:56:19 +0200},
 907 date-modified = {2009-05-12 10:56:19 +0200},
 908 doi = {10.1103/PhysRevB.72.125412},
 909 local-url = {file://localhost/Users/rieger/Documents/Papers/2005/Phys.%20Rev.%20B/RodriguezLaguna2005p585%20Rodr%C3%ADguez-Laguna%20Vertically%20extended%20Frenkel-Kontorova%20model%20A.pdf},
 910 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p585},
 911 rating = {0}
 912 }
 913
 914 @article{Sprague:2002p578,
 915 author = {J. A Sprague and B. P Uberuaga and J. D Kress and A. F Voter},
 916 journal = {Phys. Rev. B},
 917 title = {Simulation of growth of Cu on Ag(001) at experimental deposition rates},
 918 abstract = {The initial stages of growth of 􏰄001􏰁Cu films on 􏰄001􏰁Ag substrates have been investigated using the
 919 temperature-accelerated dynamics 􏰄TAD􏰁 simulation method. The acceleration provided by TAD made it possible
 920 to simulate the deposition of Cu on 􏰄001􏰁Ag at 77 K using a deposition rate of 0.04 ML/s, which matched
 921 previously reported experiments. This simulation was achieved without a priori knowledge of the significant
 922 atomic processes. The results showed that the increased in-plane lattice parameter of the pseudomorphic Cu
 923 reduces the activation energy for the exchange mode of surface diffusion, allowing short-range terrace diffu-
 924 sion and the formation of compact Cu islands on the second film layer at 77 K. Some unexpected complex
 925 surface diffusion processes and off-lattice atomic configurations were also observed.},
 926 number = {20},
 927 pages = {1--10},
 928 volume = {66},
 929 year = {2002},
 930 month = {Nov},
 931 date-added = {2009-05-12 10:44:13 +0200},
 932 date-modified = {2009-05-12 10:48:00 +0200},
 933 doi = {10.1103/PhysRevB.66.205415},
 934 local-url = {file://localhost/Users/rieger/Documents/Papers/2002/Phys.%20Rev.%20B/Sprague2002p578%20Sprague%20Simulation%20of%20growth%20of%20Cu.pdf},
 935 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p578},
 936 rating = {0}
 937 }
 938
 939 @article{Foiles:1986p595,
 940 author = {SM Foiles and MI Baskes and MS Daw},
 941 journal = {Phys. Rev. B},
 942 title = {Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys},
 943 number = {12},
 944 pages = {7983--7991},
 945 volume = {33},
 946 year = {1986},
 947 date-added = {2009-06-24 14:59:38 +0200},
 948 date-modified = {2009-06-24 15:01:16 +0200},
 949 pmid = {1151721256297019721related:SbnZaWG8-w8J},
 950 local-url = {file://localhost/Users/rieger/Documents/Papers/1986/Phys.%20Rev.%20B/Foiles1986p595%20Foiles%20Embedded-atom-method%20functions%20for%20the%20fcc.pdf},
 951 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p595},
 952 rating = {0}
 953 }
 954
 955 @article{Erwin:1999p592,
 956 author = {SC Erwin and AA Baski and LJ Whitman and RE Rudd},
 957 journal = {Physical Review Letters},
 958 title = {Frenkel-Kontorova Model of Vacancy-Line Interactions on Ga Si (112)},
 959 abstract = {We develop an exactly solvable microscopic model for analyzing the strain-mediated interaction
 960 of vacancy lines in a pseudomorphic adsorbate system. The model is applied to Ga/Si(112) by
 961 extracting values for the microscopic parameters from total-energy calculations. The results, which are
 962 in good agreement with experimental observations, reveal an unexpectedly complex interplay between
 963 compressive and tensile strain within the mixed Ga-Si surface layer.},
 964 pages = {1818},
 965 volume = {83},
 966 year = {1999},
 967 date-added = {2009-06-11 10:03:00 +0200},
 968 date-modified = {2009-06-11 10:05:18 +0200},
 969 pmid = {5969205208076474151related:J1fPsoLg1lIJ},
 970 local-url = {file://localhost/Users/rieger/Documents/Papers/1999/Physical%20Review%20Letters/Erwin1999p592%20Erwin%20Frenkel-Kontorova%20Model%20of%20Vacancy-Line%20Interactions.pdf},
 971 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p592},
 972 rating = {0}
 973 }
 974
 975 @article{Klapp:2000p146,
 976 author = {S Klapp and G Patey},
 977 journal = {The Journal of Chemical Physics},
 978 title = {Crystallization of dipolar spheres: A discussion of second-order density functional theory},
 979 abstract = { (A2) with the substitution. References. TV Ramakrishnan and M. Youssouff, `` -  -  of ,'' Phys. Rev. },
 980 year = {2000},
 981 month = {Jan},
 982 date-added = {2009-03-06 11:26:21 +0100},
 983 date-modified = {2009-03-06 11:26:21 +0100},
 984 pmid = {587671045749189734related:Zqyp1rPTJwgJ},
 985 URL = {http://link.aip.org/link/?JCPSA6/112/10949/1},
 986 local-url = {file://localhost/Users/rieger/Documents/Papers/2000/The%20Journal%20of%20Chemical%20Physics/Klapp2000p146%20Klapp%20Crystallization%20of%20dipolar%20spheres%20A.pdf},
 987 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p146},
 988 rating = {0}
 989 }
 990
 991 @article{Behm:1980p619,
 992 author = {RJ Behm and K Christmann and G Ertl and MA Van Hove},
 993 journal = {The Journal of Chemical Physics},
 994 title = {Adsorption of CO on Pd (100)},
 995 pages = {2984},
 996 volume = {73},
 997 year = {1980},
 998 date-added = {2009-07-20 15:52:13 +0200},
 999 date-modified = {2009-07-20 15:56:34 +0200},
1000 pmid = {5991056491965084093&hl=en&num=50related:vXHgMCOCJFMJ:scholar.google.com/&hl=en&num=50},
1001 local-url = {file://localhost/Users/rieger/Documents/Papers/1980/The%20Journal%20of%20Chemical%20Physics/Behm1980p619%20Behm%20Adsorption%20of%20CO%20on%20Pd.pdf},
1002 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p619},
1003 rating = {0}
1004 }
1005
1006 @article{Eichler:1998p620,
1007 author = {A Eichler and J Hafner},
1008 journal = {Phys. Rev. B},
1009 title = {Adsorption of CO on Pd (100): Steering into less favored adsorption sites},
1010 number = {16},
1011 pages = {10110--10114},
1012 volume = {57},
1013 year = {1998},
1014 date-added = {2009-07-20 15:56:41 +0200},
1015 date-modified = {2009-07-20 15:57:24 +0200},
1016 pmid = {7054613098754224140&hl=en&num=50related:DDAQgzwF52EJ:scholar.google.com/&hl=en&num=50},
1017 local-url = {file://localhost/Users/rieger/Documents/Papers/1998/Phys.%20Rev.%20B/Eichler1998p620%20Eichler%20Adsorption%20of%20CO%20on%20Pd.pdf},
1018 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p620},
1019 rating = {0}
1020 }
1021
1022 @article{Kirkpatrick:1983p525,
1023 author = {S Kirkpatrick and C Gelatt and M Vecchi},
1024 journal = {ScienceNew Series},
1025 title = {Optimization by Simulated Annealing},
1026 abstract = {There is a deep and useful connection between statistical mechanics (the behavior of systems with many degrees of freedom in thermal equilibrium at a finite temperature) and multivariate or combinatorial optimization (finding the minimum of a given function depending on many parameters). A detailed analogy with annealing in solids provides a framework for optimization of the properties of very large and complex systems. This connection to statistical mechanics exposes new information and provides an unfamiliar perspective on traditional optimization problems and methods.},
1027 number = {4598},
1028 pages = {671--680},
1029 volume = {220},
1030 year = {1983},
1031 month = {May},
1032 language = {eng},
1033 date-added = {2009-04-22 10:48:46 +0200},
1034 date-modified = {2009-04-22 10:50:47 +0200},
1035 pmid = {1690046},
1036 URL = {http://www.jstor.org/stable/1690046},
1037 local-url = {file://localhost/Users/rieger/Documents/Papers/1983/ScienceNew%20Series/Kirkpatrick1983p525%20Kirkpatrick%20Optimization%20by%20Simulated%20Annealing.pdf},
1038 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p525},
1039 read = {Yes},
1040 rating = {0}
1041 }
1042
1043 @article{GittGehrke:2002p524,
1044 author = {Andreas Gitt-Gehrke},
1045 journal = {Dissertation},
1046 title = {Energiebarrieren der Versetzungsbewegung in Kupfer
1047 - Atomistische Simulation - },
1048 affiliation = {Technischen Universit¨at Carolo-Wilhelmina
1049 zu Braunschweig},
1050 pages = {1--103},
1051 year = {2002},
1052 month = {Jun},
1053 date-added = {2009-03-27 16:18:32 +0100},
1054 date-modified = {2009-03-27 16:20:04 +0100},
1055 local-url = {file://localhost/Users/rieger/Documents/Papers/2002/Dissertation/GittGehrke2002p524%20Gitt-Gehrke%20Energiebarrieren%20der%20Versetzungsbewegung%20in%20Kupfer.pdf},
1056 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p524},
1057 rating = {0}
1058 }
1059
1060 @article{Earl:2005p526,
1061 author = {DJ Earl and MW Deem},
1062 journal = {Phys. Chem. Chem. Phys.},
1063 title = {Parallel tempering: Theory, applications, and new perspectives},
1064 abstract = {We review the history of the parallel tempering simulation method. From its origins in data analysis, the parallel
1065 tempering method has become a standard workhorse of physicochemical simulations. We discuss the theory
1066 behind the method and its various generalizations. We mention a selected set of the many applications that have
1067 become possible with the introduction of parallel tempering, and we suggest several promising avenues for
1068 future research.},
1069 pages = {3910--3916},
1070 volume = {7},
1071 year = {2005},
1072 date-added = {2009-04-22 10:52:23 +0200},
1073 date-modified = {2009-04-22 10:58:03 +0200},
1074 pmid = {8286255082561190038related:lrhVWhix_nIJ},
1075 local-url = {file://localhost/Users/rieger/Documents/Papers/2005/Phys.%20Chem.%20Chem.%20Phys./Earl2005p526%20Earl%20Parallel%20tempering%20Theory%20applications%20and.pdf},
1076 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p526},
1077 rating = {0}
1078 }
1079
1080 @article{Moore:1987p621,
1081 author = {MA Moore},
1082 journal = {Physical Review Letters},
1083 title = {Zero-temperature scaling and combinatorial optimization},
1084 number = {17},
1085 pages = {1703--1706},
1086 volume = {58},
1087 year = {1987},
1088 date-added = {2009-07-24 12:34:51 +0200},
1089 date-modified = {2009-07-24 12:36:01 +0200},
1090 pmid = {3144291532936110695&hl=en&num=50related:Z-Lscn3EoisJ:scholar.google.com/&hl=en&num=50},
1091 local-url = {file://localhost/Users/rieger/Documents/Papers/1987/Physical%20Review%20Letters/Moore1987p621%20Moore%20Zero-temperature%20scaling%20and%20combinatorial%20optimization.pdf},
1092 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p621},
1093 rating = {0}
1094 }
1095
1096 @article{Kovalev:2004p581,
1097 author = {A Kovalev and I Gerasimchuk and G Maugin},
1098 journal = {PHYSICAL REVIEW LETTERS.},
1099 title = {Nonlinear Dynamics of Incommensurate Surface Layers},
1100 abstract = { investigated. URL: http://link.aps.org/abstract/PRL/v92/e244101 DOI: / . PACS: 05.45.Yv, 61.44.Fw, 74.50.+r. },
1101 year = {2004},
1102 month = {Jan},
1103 date-added = {2009-05-12 10:54:07 +0200},
1104 date-modified = {2009-05-12 10:55:06 +0200},
1105 URL = {http://link.aps.org/doi/10.1103/PhysRevLett.92.244101},
1106 local-url = {file://localhost/Users/rieger/Documents/Papers/2004/PHYSICAL%20REVIEW%20LETTERS./Kovalev2004p581%20Kovalev%20Nonlinear%20Dynamics%20of%20Incommensurate%20Surface.pdf},
1107 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p581},
1108 rating = {0}
1109 }
1110
1111 @article{Patrykiejew:2001p609,
1112 author = {A Patrykiejew and S Sokolowski and K Binder},
1113 journal = {The Journal of Chemical Physics},
1114 title = {On the ground state structure of monolayers on the (100) face of fcc crystals},
1115 pages = {983},
1116 volume = {115},
1117 year = {2001},
1118 date-added = {2009-07-08 11:05:37 +0200},
1119 date-modified = {2009-07-08 11:05:45 +0200},
1120 pmid = {14035557012275585581&hl=en&num=50related:LeJtNb1QyMIJ:scholar.google.com/&hl=en&num=50},
1121 local-url = {file://localhost/Users/rieger/Documents/Papers/2001/The%20Journal%20of%20Chemical%20Physics/Patrykiejew2001p609%20Patrykiejew%20On%20the%20ground%20state%20structure.pdf},
1122 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p609},
1123 rating = {0}
1124 }
1125
1126 @article{Tersoff:1985p623,
1127 author = {J Tersoff and DR Hamann},
1128 journal = {Phys. Rev. B},
1129 title = {Theory of the scanning tunneling microscope},
1130 number = {2},
1131 pages = {805--813},
1132 volume = {31},
1133 year = {1985},
1134 date-added = {2009-07-28 11:23:45 +0200},
1135 date-modified = {2009-07-28 11:24:29 +0200},
1136 pmid = {14418109943610481924&hl=en&num=50related:BB1ucZpqF8gJ:scholar.google.com/&hl=en&num=50},
1137 local-url = {file://localhost/Users/rieger/Documents/Papers/1985/Phys.%20Rev.%20B/Tersoff1985p623%20Tersoff%20Theory%20of%20the%20scanning%20tunneling.pdf},
1138 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p623},
1139 rating = {0}
1140 }
1141
1142 @article{Daw:1993p614,
1143 author = {MS Daw and SM Foiles and MI Baskes},
1144 journal = {Materials Science Reports},
1145 title = {Embedded atom method--a review of theory and applications},
1146 number = {7},
1147 pages = {251--310},
1148 volume = {9},
1149 year = {1993},
1150 date-added = {2009-07-08 11:26:09 +0200},
1151 date-modified = {2009-07-08 11:26:43 +0200},
1152 pmid = {11829363373490410046&hl=en&num=50related:PpLpQ1BXKqQJ:scholar.google.com/&hl=en&num=50},
1153 local-url = {file://localhost/Users/rieger/Documents/Papers/1993/Materials%20Science%20Reports/Daw1993p614%20Daw%20Embedded%20atom%20method--a%20review%20of.pdf},
1154 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p614},
1155 rating = {0}
1156 }
1157
1158 @article{Markov:1990p523,
1159 author = {Ivan Markov and Atanas Trayanov},
1160 journal = {J. Phys.: Condens. Matter},
1161 title = {Accommodation of misfit in epitaxial interfaces: discrete
1162 F'renkel-Kontorova model with real interatomic forces},
1163 abstract = {The accommodation of misfit in epitaxial interfaces by homogeneous
1164 strain and by misfit dislocations (MD) is studied by means of the ID model of Frank
1165 and van der Merwe in which the elastic interactions are replaced by a real pair-wise
1166 potential. A relevant feature of the real potential is its inflection point beyond which
1167 the potential is not convex. The latter leads to a significant difference in the physical
1168 behaviour in comparison with the system with a convex potential. An alternation
1169 of long, weak and short, strong bonds occurs in expanded epilayers. This transition
1170 from undistorted to distorted structures is found to be of second-order with respect
1171 to both the misfit and the substrate modulation and the critical exponents are equal
1172 to 1/2. The commensurate-incommensurate transition is continuous in compressed
1173 chains. In expanded chains it is also continuous as long as all the atoms in the ground
1174 state sample the convex part of the potential. Above a certain value of the interfacial
1175 bonding this condition is violated and the commensurate-incommensurate transition
1176 changes into a first-order transition. The energy of MD interaction is considerably
1177 smaller in expanded than in compressed chains. It is suppressed additionally by the
1178 distortion of the chemical bonds between the MD. The energy of a single MD depends
1179 strongly on the absolute value of the misfit; it grows in compressed and decreases in
1180 expanded epilayers. At zero value of the misfit the energy of a positive MD (empty
1181 potential trough) is smaller than the energy of a negative MD (two atoms in a trough)},
1182 affiliation = {Institute of Physical Chemistry, Bulgarian Academy of Sciences 1040 Sofia, Bulgaria},
1183 pages = {6965--6980},
1184 volume = {2},
1185 year = {1990},
1186 month = {Dec},
1187 date-added = {2009-03-17 12:04:50 +0100},
1188 date-modified = {2009-03-17 12:10:38 +0100},
1189 local-url = {file://localhost/Users/rieger/Documents/Papers/1990/J.%20Phys.%20Condens.%20Matter/Markov1990p523%20Markov%20Accommodation%20of%20misfit%20in%20epitaxial.pdf},
1190 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p523},
1191 rating = {0}
1192 }
1193
1194 @article{Tiwary:2008p1,
1195 author = {Yogesh Tiwary and Kristen A Fichthorn},
1196 journal = {Phys. Rev. B},
1197 title = {Connector model for describing many-body interactions at surfaces},
1198 abstract = {},
1199 number = {20},
1200 pages = {1--11},
1201 volume = {78},
1202 year = {2008},
1203 month = {Nov},
1204 date-added = {2009-03-05 11:37:43 +0100},
1205 date-modified = {2009-03-05 11:37:43 +0100},
1206 doi = {10.1103/PhysRevB.78.205418},
1207 local-url = {file://localhost/Users/rieger/Documents/Papers/2008/Phys.%20Rev.%20B/Tiwary2008p1%20Tiwary%20Connector%20model%20for%20describing%20many-body.pdf},
1208 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p1},
1209 rating = {0}
1210 }
1211
1212 @article{Kresse:1996p2,
1213 author = {G Kresse and J Furthm{\"u}ller},
1214 journal = {Computational Materials Science},
1215 title = {Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set},
1216 abstract = {We present a detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calcula-
1217 tions using pseudopotentials and a plane-wave basis set. We will discuss: (a) partial occupancies within the framework of the
1218 linear tetrahedron method and the finite temperature density-functional theory, (b) iterative methods for the diagonalization
1219 of the Kohn-Sham Hamiltonian and a discussion of an efficient iterative method based on the ideas of Pulay's residual
1220 minimization, which is close to an order N{\&}m scaling even for relatively large systems, (c) efficient Broyden-like and
1221 Pulay-like mixing methods for the charge density including a new special `preconditioning' optimized for a plane-wave basis
1222 set, (d) conjugate gradient methods for minimizing the electronic free energy with respect to all degrees of freedom
1223 simultaneously. We have implemented these algorithms within a powerful package called VAMP (Vienna ab-initio
1224 molecular-dynamics
1225 package). The program and the techniques have been used successfully for a large number of different
1226 systems (liquid and amorphous semiconductors, liquid simple and transition metals, metallic and semi-conducting surfaces,
1227 phonons in simple metals, transition metals and semiconductors) and turned out to be very reliable.
1228 },
1229 affiliation = {Institut f{\"u}r Theoretische Physik, Technische Universit{\"a}t Wien},
1230 pages = {15--50},
1231 volume = {6},
1232 year = {1996},
1233 month = {Apr},
1234 date-added = {2009-03-05 11:38:04 +0100},
1235 date-modified = {2009-03-05 11:43:45 +0100},
1236 pii = {0927-0256(96)00008-0},
1237 local-url = {file://localhost/Users/rieger/Documents/Papers/1996/Computational%20Materials%20Science/Kresse1996p2%20Kresse%20Efficiency%20of%20ab-initio%20total%20energy.pdf},
1238 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p2},
1239 read = {Yes},
1240 rating = {0}
1241 }
1242
1243 @article{Perkins:1994p576,
1244 author = {LS Perkins and AE DePristo},
1245 journal = {Surface Science},
1246 title = {Heterogeneous adatom diffusion on fcc (100) surfaces: Ni, Cu, Rh, Pd, and Ag},
1247 abstract = {We present activation barriers and prefactors for the migration of heterogeneous adatoms on fcc(100) surfaces. Two
1248 mechanisms are considered in this paper: (1) hopping of the adatom from one four-fold hollow site to an adjacent four-fold
1249 hollow site via a two-fold bridge site; and (2) exchange of the adatom with an atom in the first surface layer. Twenty
1250 heterogeneous combinations of Ni, Cu, Rh, Pd, and Ag were treated using transition state theory, and select comparisons
1251 were made to the results of finite temperature molecular dynamics simulations. The interaction potentials were generated
1252 using the molecular dynamics/hionte Carlo corrected effective medium (MD/MC-CEM) theory throughout. We find that
1253 the final state energies differ due to the variation of metallic bonding with coordination for the different types of metal
1254 atoms. This variation with coordination is reflected in the surface energies of the two metals, and thus this macroscopic
1255 quantity can be used to correlate the amount of energy gained or released when the adatom displaces a surface atom. Due to
1256 the non-directional character of metallic bonding in the fee metals, this difference in energetic stability of final
1257 configurations is also found to generally determine whether bridge hopping diffusion or atomic displacement is the dominant
1258 kinetic process in these heterogeneous systems.},
1259 number = {3},
1260 pages = {225--231},
1261 volume = {319},
1262 year = {1994},
1263 date-added = {2009-05-12 10:18:04 +0200},
1264 date-modified = {2009-05-12 10:31:15 +0200},
1265 pmid = {11811974670583841803related:C8QPYGGQ7KMJ},
1266 local-url = {file://localhost/Users/rieger/Documents/Papers/1994/Surface%20Science/Perkins1994p576%20Perkins%20Heterogeneous%20adatom%20diffusion%20on%20fcc.pdf},
1267 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p576},
1268 rating = {0}
1269 }
1270
1271 @Article{Piccinin:2008p7,
1272 author = {Simone Piccinin and Catherine Stampfl and Matthias Scheffler},
1273 journal = {Phys. Rev. B},
1274 title = {First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment},
1275 abstract = {In this paper, we investigate by means of first-principles density functional theory calculations the (111) surface of the Ag-Cu alloy under varying conditions of pressure of the surrounding oxygen atmosphere and temperature. This alloy has been recently proposed as a catalyst with improved selectivity for ethylene epoxidation with respect to pure silver, the catalyst commonly used in industrial applications. Here, we show that the presence of oxygen leads to copper segregation to the surface. Considering the surface free energy as a function of the surface composition, we construct the convex hull to investigate the stability of various surface structures. By including the dependence of the free surface energy on the oxygen chemical potential, we are able compute the phase diagram of the alloy as a function of temperature, pressure, and surface composition. We find that, at temperature and pressure, typically used in ethylene epoxidation, a number of structures can be present on the surface of the alloy, including clean Ag(111), thin layers of copper oxide, and thick oxidelike structures. These results are consistent with, and help explain, recent experimental results.},
1276 affiliation = {Univ Sydney, Sch Phys, Sydney, NSW 2006, Australia},
1277 number = {7},
1278 pages = {075426},
1279 volume = {77},
1280 year = {2008},
1281 month = {Jan},
1282 language = {English},
1283 keywords = {Oxide, Adsorption, Growth, Ethylene Epoxidation, Energy, 1St Principles, Ag(111), Selectivity, Catalysts},
1284 date-added = {2009-03-06 11:11:29 +0100},
1285 date-modified = {2009-03-06 11:11:29 +0100},
1286 doi = {10.1103/PhysRevB.77.075426},
1287 pmid = {000253764200145},
1288 URL = {http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRBMDO000077000007075426000001&idtype=cvips&gifs=yes},
1289 local-url = {file://localhost/Users/rieger/Documents/Papers/2008/Phys.%20Rev.%20B/Piccinin2008p7%20Piccinin%20First-principles%20investigation%20of%20Ag-Cu%20alloy.pdf},
1290 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p7},
1291 rating = {0}
1292 }
1293
1294 @article{Mentes:2008p370,
1295 author = {T. O Mentes and N Stojic and N Binggeli and M. A Nino and A Locatelli and L Aballe and M Kiskinova and E Bauer},
1296 journal = {Phys. Rev. B},
1297 title = {Strain relaxation in small adsorbate islands: O on W(110)},
1298 abstract = { The stress-induced lattice changes in a p(1x2) ordered oxygen layer on W(110) are measured by low-energy electron diffraction. We have observed that small oxygen islands show a mismatch with the underlying lattice. Our results indicate that along [1-10] the average mismatch scales inversely with the island size as 1/L for all oxygen coverages up to 0.5 ML, while along [001] it is significant only for the smallest oxygen islands and scales as a higher power of the inverse island size. The behaviour along [1-10] is described by a one-dimensional finite-size Frenkel-Kontorova model. Using this model, together with calculated force constants, we make a quantitative estimate for the change of surface-stress upon oxygen adsorption. The result is consistent with our ab-initio calculations, which give a relative compressive stress of -4.72 N/m along [1-10] and a minute relative tensile stress of 0.15 N/m along [001]. The scaling along [001] is qualitatively explained as an effect induced by the lattice relaxation in the [1-10] direction. },
1299 annote = {Published in: Phys. Rev. B 77, 155414 (2008)
1300
1301 22 pages, 5 figures},
1302 pages = {155414},
1303 eprint = {0804.3953v1},
1304 volume = {77},
1305 year = {2008},
1306 month = {Apr},
1307 keywords = {cond-mat.mtrl-sci},
1308 date-added = {2009-03-06 13:27:26 +0100},
1309 date-modified = {2009-03-06 13:29:06 +0100},
1310 doi = {10.1103/PhysRevB.77.155414},
1311 pmid = {0804.3953v1},
1312 URL = {http://arxiv.org/abs/0804.3953v1},
1313 local-url = {file://localhost/Users/rieger/Documents/Papers/2008/Phys.%20Rev.%20B/Mentes2008p370%20Mentes%20Strain%20relaxation%20in%20small%20adsorbate.pdf},
1314 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p370},
1315 rating = {0}
1316 }
1317
1318 @Article{WangCangLong:2009p393,
1319 author = {Wang Cang-Long and Han Jiu-Ning and Gao Xiu-Yun and Duan Wen-Shan},
1320 journal = {Commun Theor Phys},
1321 title = {Nonlinear Waves in Two-Dimensional (2D) Square Lattice Frenkel-Kontorova (FK) System},
1322 abstract = {A 2D square lattice is studied. By using the continuum approximation, we set up the differential equations of motion for an arbitrary particle in the square lattice which subjects to an external periodic substrate potential. The exact solitary waves of the system are found for special cases. We conclude that the adhesive force f and the angle alpha between propagation directions of upper and lower layers can affect these waves.},
1323 affiliation = {NW Normal Univ, Dept Phys, Lanzhou 730070, Peoples R China},
1324 number = {1},
1325 pages = {90--96},
1326 volume = {51},
1327 year = {2009},
1328 month = {Jan},
1329 language = {English},
1330 keywords = {Model, Square Lattice, Spatiotemporal Dynamics, Solitary Waves, Sinh-Gordon Equations, Periodicity, Fk Model},
1331 date-added = {2009-03-06 13:22:46 +0100},
1332 date-modified = {2009-03-06 13:26:28 +0100},
1333 doi = {doi: 10.1088/0253-6102/51/1/18},
1334 pmid = {000263307800018},
1335 URL = {http://apps.isiknowledge.com/InboundService.do?Func=Frame&product=WOS&action=retrieve&SrcApp=Papers&UT=000263307800018&SID=R1g76kKMPbhbK84dLe6&Init=Yes&SrcAuth=mekentosj&mode=FullRecord&customersID=mekentosj&DestFail=http%253A%252F%252Faccess.isiproducts.com%252Fcustom_images%252Fwok_failed_auth.html},
1336 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p393},
1337 rating = {0}
1338 }
1339
1340 @article{Ingber:1992p575,
1341 author = {L Ingber and B Rosen},
1342 journal = {Global optimization C-code, University of Texas, San Antonio, TX},
1343 title = {Very fast simulated reannealing (vfsr)},
1344 year = {1992},
1345 date-added = {2009-04-27 13:08:41 +0200},
1346 date-modified = {2009-04-27 13:10:16 +0200},
1347 pmid = {8796530967469632435related:syvAE0-OE3oJ},
1348 local-url = {file://localhost/Users/rieger/Documents/Papers/1992/Global%20optimization%20C-code%20University%20of%20Texas%20S.../Ingber1992p575%20Ingber%20Very%20fast%20simulated%20reannealing%20(vfsr).pdf},
1349 uri = {papers://7199DB20-D33B-45FE-AFEE-0679F463258C/Paper/p575},
1350 rating = {0}
1351 }
1352