Empirical molecular dynamics: Possibilities, requirements, and limitations

Topics in Applied Physics

Volumn 104, Issue , 2006, Pages 213-244

  Scheerschmidt, Kurt ^a  

^a MAX PLANCK INSTITUTE OF MICROSTRUCTURE PHYSICS   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33750818952     PISSN: 03034216     EISSN: 14370859     Source Type: Book Series    
DOI: 10.1007/11690320_10     Document Type: Article

References (143)

1. W. Kohn: Rev. Mod. Phys. 71, 1253 (1999) 214
2. M. W. Finnis: Interatomic forces in condensed matter, in Oxford Series on Materials Modelling (Oxford University Press, Oxford 2003) 214, 215, 221, 222, 227, 230
3. K. Ohno, K. Esforjani, Y. Kawazoe: Computational Materials Science: From ab initio to Monte Carlo Methods (Springer, Berlin, Heidelberg 1999) 214
4. M. C. Payne, M. P. Teter, D. C. Allen, et al: Rev. Mod. Phys. 64, 1045 (1992) 214
5. G. Galli, A. Pasquarello: First-principles molecular dynamics, in M. P. Allen, D. J. Tildesley (Eds.): Computer Simulation in Chemical Physics (Academic Publisher, Dordrecht, Netherlands 1993) pp. 261-313 214
6. T. Frauenheim, G. Seifert, M. Elstner, et al: phys. stat. sol. B 217, 41 (2000) 214, 227
7. D. R. Bowler, T. Miyazaki, M. J. Gillan: J. Phys.: Condens. Matter 14, 2781 (2002) 214, 227
8. J. M. Soler, E. Artacho, J. D. Gale, et al: J. Phys.: Condens. Matter 14, 2745 (2002) 214, 227
9. M. D. Segall, P. J. D. Lindan, M. J. Probert, et al: J. Phys.: Condens. Matter 14, 2717 (2002) 214
10. R. Car, M. Parinello: Phys. Rev. Lett. 55, 2471 (1985) 214
11. G. C. Csany, T. Albaret, M. C. Payne, A. DeVita: Phys. Rev. Lett. 93, 175503 (2004) 215
12. P. Ruggerone, A. Kley, M. Scheffler: Bridging the length and time scales: from ab initio electronic structure calculations to macroscopic proportions, Comm. Condens. Matter Phys. 18, 261 (1998) 215
13. R. M. Nieminen: J. Phys.: Condens. Matter 14, 2859 (2002) 215, 216
14. R. E. Rudd, J. Q. Broughton: phys. stat. sol. B 217, 251 (2000) 215, 216
15. B. I. Lundquist, A. Bogicevic, S. Dudy, et al: Comput. Mater. Sci. 24, 1 (2002) 215, 216
16. K. Scheerschmidt, D. Conrad, A. Belov: Comput. Mater. Sci. 24, 33 (2002) 216, 235
17. J. M. Haile: Molecular Dynamics Simulation: Elementary Methods (Wiley, New York 1992) 216
18. D. C. Rapaport: The Art of Molecular Dynamics Simulation (Cambridge Univ. Press, Cambridge 1998) 216
19. R. Haberlandt: Molekulardynamik: Grundlagen und Anwendungen (Vieweg, Braunschweig, Wiesbaden 1995) 216
20. W. G. Hoover: Molecular dynamics, in Lecture Notes in Physics, vol. 258 (Springer, Berlin, Heidelberg 1986) 216
21. I. G. Kaplan: Theory of molecular interactions, in Studies in Physical and Theoretical Chemistry, vol. 42 (Elsevier Science Ltd., Amsterdam 1986) 216
22. M. Sprik: Introduction to molecular dynamics methods, in K. Binder, G. Cicotti (Eds.): Monte Carlo and Molecular Dynamics of Condensed Matter Systems, vol. 49, Conf. Proc. Vol. (SIF, Bologna 1996) Chap. 2, pp. 47-87 216
23. D. W. Heermann: Computer Simulation Methods in Theoretical Physics (Springer, Berlin, Heidelberg 1990) 216
24. J. M. Ziman: Principles of the Theory of Solids (Cambridge Univ. Press, Cambridge 1972) 218
25. S. W. deLeeuw, J. W. Perram, E. R. Smith: Proc. Roy. Soc. London A 373, 27 (1980) 218
26. D. Wolf, P. Keblinski, S. R. Phillpot, J. Eggebrecht: J. Chem. Phys. 110, 8254 (1999) 218
27. A. F. Voter: Phys. Rev. B 57, 13985 (1998) 218
28. A. F. Voter, F. Montalenti, T. C. Germann: Ann. Rev. Mater. Res. 32, 321 (2002) 218
29. W. Rullmann, H. Gunsteren, H. Berendsen: Mol. Phys. 44, 69 (1981) 221
30. S. Nosé: Mol. Phys. 52, 255 (1984) 221
31. S. Nosé: J. Chem. Phys. 81, 511 (1984) 221
32. W. G. Hoover: Phys. Rev. A 31, 695 (1985) 221
33. H. C. Andersen: J. Chem. Phys. 72, 2384 (1980) 221.
34. M. Parinello, A. Rahman: J. Appl. Phys. 52, 7182 (1981) 221
35. L. Yang, D. J. Srolowitz, A. F. Yee: J. Chem. Phys. 107, 4396 (1997) 221
36. G. P. Morriss, D. J. Evans: Phys. Rev. A 35, 792 (1987) 221
37. D. J. Evans, G. P. Morriss: Statistical Mechanics of Nonequilibrium Liquids (Academic, London, New York 1990) 221
38. J. D. Gale: Special Issue: Interatomic Potentials, Philos. Mag. B 73, 3 (1996) 221
39. A. Horsfield: Special Issue: Interatomic Potentials, Philos. Mag. B 73, 85 (1996) 221
40. S. C. Price: Special Issue: Interatomic Potentials, Philos. Mag. B 73, 95 (1996) 221
41. J. N. Murrell: Special Issue: Interatomic Potentials, Philos. Mag. B 73, 163 (1996) 221
42. D. L. Cooper, T. Thorsteinsson: Special Issue: Interatomic Potentials, Philos. Mag. B 73, 175 (1996) 221
43. M. C. Payne, I. J. Robertson, D. Thomssen, V. Heine: Special Issue: Interatomic Potentials, Philos. Mag. B 73, 191 (1996) 221
44. Guest Editor A. F. Voter, V. Vitek: MRS-Bull. 21, 20 (1992) 221
45. S. M. Foiles: MRS-Bull. 21, 24 (1992) 221
46. M. Stoneham, J. Hardy, T. Harker: MRS-Bull. 21, 29 (1992) 221
47. D. W. Brenner: MRS-Bull. 21, 36 (1992) 221
48. A. P. Sutton, P. D. Goodwin, A. P. Horsefield: MRS-Bull. 21, 42 (1992) 221
49. N. A. Marks, M. W. Finnis, J. H. Harding, N. C. Pyper: J. Chem. Phys. 114, 4406 (2001) 222
50. K. W. Jacobsen, J. K. Norskov, M. J. Puskas: Phys. Rev. B 35, 7423 (1987) 222
51. N. A. Marks: J. Phys. Condens. Matter 14, 2901 (2002) 222
52. M. S. Daw: Phys. Rev. B 39, 7441 (1989) 222
53. Y. C. Wang, K. Scheerschmidt, U. Gösele: Phys. Rev. B 61, 12864 (2000) 222
54. H. R. Trebin: Comp. Phys. Commun. 121-122, 536 (1999) 222
55. A. K. Rappe, C. J. Casewit, K. S. Colwell, et al: J. Am. Chem. Soc. 114, 10024 (1992) 222
56. W. F. van Gunsteren, H. J. C. Berendsen: Angew. Chem., Int. Ed. Engl. 29, 992 (1990) 222
57. F. H. Stillinger, T. A. Weber: Phys. Rev. B 31, 5262 (1985) 222
58. R. Biswas, D. R. Hamann: Phys. Rev. B 36, 6434 (1987) 222
59. T. Takai, T. Halicioglu, W. A. Tiller: Scr. Metal. 19, 709 (1985) 222
60. C. P. Herrero: J. Mater. Res. 16, 2505 (2001) 222
61. A. K. Nakano, B. J. Berne, P. Vashista, R. K. Kalia: Phys. Rev. B 39, 12520 (1989) 223
62. S. H. Garofalini: J. Non-Cryst. Solids 120, 1 (1990) 223
63. D. Timpel, K. Scheerschmidt, S. H. Garofalini: J. Non-Cryst. Solids 221, 187 (1997) 223
64. D. Timpel, K. Scheerschmidt: J. Non-Cryst. Solids 232-234, 245 (1998) 223
65. D. Timpel, M. Schaible, K. Scheerschmidt: J. Appl. Phys. 85, 2627 (1999) 223, 234
66. M. I. Baskes: Phys. Rev. B 46, 2727 (1992) 223
67. M. W. Finnis, J. E. Sinclair: Philos. Mag. A 50, 45 (1984) 223
68. J. Tersoff: Phys. Rev. Lett. 56, 632 (1986) 223
69. J. Tersoff: Phys. Rev. B 38, 9902 (1989) 223
70. J. Tersoff: Phys. Rev. B 39, 5566 (1989) 223
71. W. Dodson: Phys. Rev. B 35, 2795 (1987) 223
72. G. C. Abell: Phys. Rev. B 31, 6184 (1985) 223
73. D. W. Brenner: phys. stat. sol. B 217, 23 (2000) 223
74. M. V. R. Murty, H. A. Atwater: Phys. Rev. B 51, 4889 (1995) 223
75. D. W. Brenner: Phys. Rev. B 42, 9458 (1990) 223
76. A. J. Dyson, P. V. Smith: Surf. Sci. 355, 140 (1996) 223
77. K. Beardmore, R. Smith: Philos. Mag. A 74, 1439 (1996) 223
78. K. Nordlund, J. Nord, J. Frantz, J. Keinonen: Comput. Mater. Sci. 18, 504 (2000) 223
79. T. J. Lenosky, B. Sadigh, E. Alonso, et al: Model. Simul. Mater. Sci. Eng. 8, 825 (2000) 223
80. S. D. Chao, J. D. Kress, A. Redondo: J. Chem. Phys. 120, 5558 (2004) 223
81. H. Balamane, T. Halicioglu, W. A. Tiller: Phys. Rev. B 46, 2250 (1992) 223
82. M. Kohyama, S. Takeda: Phys. Rev. B. 60, 8075 (1999) 223
83. M. Gharaibeh, S. K. Estreicher, P. A. Fedders: Physica B 273-274, 532 (1999) 223
84. S. K. Estreicher: phys. stat. sol. B 217, 513 (2000) 223
85. W. Windl: phys. stat. sol. B 226, 37 (2001) 223
86. S. Kohlhoff, P. Gumbsch, H. F. Fischmeister: Philos. Mag. A 64, 851 (1991) 225
87. R. E. Rudd, J. Q. Broughton: Phys. Rev. B 58, R5893 (1998) 225
88. A. Y. Belov: Dislocations emerging at planar interfaces, in V. L. Indenbom, J. Lothe (Eds.): Elastic Strain Fields and Dislocation Mobility (Elsevier, Amsterdam 1992) pp. 391-446 225, 226
89. J. E. Sinclair: J. Appl. Phys. 42, 5321 (1971) 225
90. D. G. Pettifor: Phys. Rev. Lett. 63, 2480 (1989) 225, 227
91. G. M. Goringe, D. R. Bowler, E. Hernandez: Rep. Prog. Phys. 60, 1447 (1997) 227
92. A. P. Horsfield, A. M. Bratkovsky: J. Phys. Condens. Matter 12, R1 (2000) 227
93. D. A. Papaconstantopoulos, M. J. Mehl: J. Phys. Condens. Matter 15, R413 (2003) 227
94. D. G. Pettifor, I. I. Oleinik, D. Nguyen-Manh, V. Vitek: Comput. Mater. Sci. 23, 33 (2002) 227
95. D. Pettifor: From Exact to Approximate Theory: The Tight Binding Bond Model and Many-Body Potentials., vol. 48, Springer Series (Springer, Berlin, Heidelberg 1990) 227
96. D. G. Pettifor, I. I. Oleinik: Phys. Rev. B 59, 8487 (1999) 227
97. D. G. Pettifor, I. I. Oleinik: Phys. Rev. Lett. 18, 4124 (2000) 227
98. D. G. Pettifor, M. W. Finnis, D. Nguyen-Manh, et al: Mater. Sci. Eng. A 365, 2 (2004) 227
99. A. P. Sutton: Electronic Structure of Materials (Clarendon Press, Oxford 1994) 227, 230
100. A. P. Sutton, M. W. Finnis, D. G. Pettifor, Y. Ohta: J. Phys. C 35, 35 (1988) 228
101. H. Hellmann: Einführung in die Quantenchemie (Deuticke, Leipzig 1937) 228
102. R. P. Feynman: Phys. Rev. 56, 340 (1939) 228
103. J. C. Slater, G. F. Koster: Phys. Rev. 94, 1498 (1954) 228
104. C. Lanczos: J. Res. Natl. Bur. Stand. 45, 225 (1950) 228
105. A. P. Horsfield, A. M. Bratovsky, M. Fear, et al: Phys. Rev. B 53, 12694 (1996) 229
106. R. Haydock: Recursive Solution of the Schrödinger Equation, vol. 35, Solid State Physics (Academic, London, New York 1980) 229
107. F. Ducastelle: J. Phys. 31, 1055 (1970) 229
108. O. F. Sankey, D. J. Niklewski: Phys. Rev. B 40, 3979 (1989) 230
109. I. Kwon, R. Biswas, C. Z. Wang, et al: Phys. Rev. B 49, 7242 (1994) 230
110. T. J. Lenosky, J. D. Kress, I. Kwon, et al: Phys. Rev. B 55, 1528 (1997) 230
111. D. Conrad: Molekulardynamische Untersuchungen für Oberflächen und Grenzflächen von Halbleitern, Thesis, Martin-Luther-Universität, Halle (1996) 230
112. V. Kuhlmann: Entwicklung analytischer bond-order Potentiale für die empirische Molekulardynamik, Thesis, Martin-Luther-Universität, Halle (2006) 230
113. D. Conrad, K. Scheerschmidt: Phys. Rev. B 58, 4538 (1998) 230, 235
114. D. Conrad, K. Scheerschmidt, U. Gösele: Appl. Phys. Lett. 77, 49 (2000) 230
115. T. Harry, D. Bacon: Acta Mater. 50, 195 (2002) 230
116. V. V. Bulatov, J. F. Justo, W. Cai, et al: Philos. Mag. A 81, 1257 (2001) 230
117. E. T. Lilleodden, J. A. Zimmermann, S. M. Foiles, W. D. Nix: J. Mech. Phys. Solids 51, 901 (2003) 230
118. D. Wolf, S. Yip (Eds.): Materials Interfaces: Atomic-Level Structure and Properties (Chapman & Hall, London 1992) 230
119. A. J. Haslam, D. Moldovan, S. R. Phillpot, et al: Comput. Mater. Sci. 23, 15 (2002) 230
120. X. Luo, G. Qian, E. G. Wang, C. Chen: Phys. Rev. B 59, 10125 (1999) 230
121. R. Benedek, D. N. Seidman, C. Woodward: J. Phys. Condens. Matter 14, 2877 (2002) 230
122. K. J. Hording, J. Tafto: Phys. Rev. B 62, 8098 (2000) 230
123. J. W. Kang, J. J. Seo, H. J. Hwang: J. Nanosci. Nanotechnol. 2, 687 (2002) 230
124. D. Srivasta, D. W. Brenner, J. D. Schall, et al: J. Phys. Chem. B 103, 4330 (1999) 230
125. C. Koitzsch, D. Conrad, K. Scheerschmidt, U. Gösele: J. Appl. Phys. 88, 7104 (2000) 230
126. E. Kaxiras: Comput. Mater. Sci. 6, 158 (1996) 230
127. D. Bimberg, M. Grundmann, N. N. Ledentsov: Quantum Dot Heterostructures (John Wiley & Sons., Chicester 1999) 231
128. L. W. Wang, A. Zunger: Pseudopotential theory of nanometer silicon quantum dots, in P. V. Kamat, D. Meisel (Eds.): Semiconductor Nanoclusters - Physical, Chemical, and Catalytic Aspects (Elsevier, Amsterdam, New York 1997) 231
129. H. Lee, J. A. Johnson, M. Y. He, et al: Appl. Phys. Lett. 78, 105 (2001) 231
130. K. Scheerschmidt, P. Werner: Characterization of structure and composition of quantum dots by transmission electron microscopy., in M. Grundmann (Ed.): Nano-Optoelectronics: Concepts, Physics and Devices (Springer, Berlin, Heidelberg, New York, Tokyo 2002) Chap. 3, pp. 67-98 231, 232, 233
131. K. Scheerschmidt, D. Conrad, H. Kirmse, R. Schneider, W. Neumann: Ultramicroscopy 81, 289 (2000) 231, 233
132. E. Pehlke, N. Moll, A. Kley, M. Scheffler: Appl. Phys. A 65, 525 (1997) 233
133. P. N. Keating: Phys. Rev. 145, 637 (1966) 233
134. Y. Kikuchi, H. Sugii, K. Shintani: J. Appl. Phys. 89, 1191 (2001) 233
135. Q. Y. Tong, U. Gösele: Semiconductor Wafer Bonding: Science and Technology (Wiley, New York 1998) 233, 236
136. D. Conrad, K. Scheerschmidt, U. Gösele: Appl. Phys. Lett. 71, 2307 (1997) 233
137. D. Conrad, K. Scheerschmidt, U. Gösele: Appl. Phys. A 62, 7 (1996) 234
138. A. Y. Belov, R. Scholz, K. Scheerschmidt: Philos. Mag. Lett. 79, 531 (1999) 234
139. A. Y. Belov, D. Conrad, K. Scheerschmidt, U. Gösele: Philos. Mag. 77, 55 (1998) 235
140. A. Y. Belov, K. Scheerschmidt, U. Gösele: Phys. Status Solidi A 159, 171 (1999) 235
141. D. J. Chadi: Phys. Rev. B 32, 6485 (1985) 235
142. K. Scheerschmidt: MRS Proc. 681E, 12.3 (2004) 235
143. K. Scheerschmidt, V. Kuhlmann: Interf. Sci. 12, 157 (2004) 235