Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials

Materials Science and Engineering R: Reports

Volumn 74, Issue 9, 2013, Pages 255-279

  Liang, Tao ^a   Shan, Tzu Ray ^a,b   Cheng, Yu Ting ^a   Devine, Bryce D ^a,c   Noordhoek, Mark ^a   Li, Yangzhong ^a   Lu, Zhize ^a   Phillpot, Simon R ^a   Sinnott, Susan B ^a  

^a University of Florida   (United States)

^b SANDIA NATIONAL LABORATORIES   (United States)

^c US ARMY ENGINEER RESEARCH AND DEVELOPMENT CENTER   (United States)

Author keywords

Atomic scale simulations; Heterogeneous interfaces; Reactive potential; Surface chemistry

Indexed keywords

ATOMS; CERAMIC MATERIALS; CHEMICAL BONDS; COPPER OXIDES; HAFNIUM OXIDES; II-VI SEMICONDUCTORS; INTERFACES (MATERIALS); METALS; SILICA; SURFACE CHEMISTRY; TENSILE TESTING; VAN DER WAALS FORCES; ZINC OXIDE;

ATOMIC-SCALE SIMULATIONS; ATOMISTIC SIMULATIONS; COMPUTATIONAL SIMULATION; EARLY STAGE OXIDATIONS; HETEROGENEOUS INTERFACES; HETEROGENEOUS MATERIAL SYSTEMS; MECHANICAL AND THERMAL PROPERTIES; REACTIVE POTENTIALS;

SURFACE REACTIONS;

EID: 84887021282     PISSN: 0927796X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.mser.2013.07.001     Document Type: Review

References (147)

1. S.R. Phillpot, and S.B. Sinnott Science 325 5948 2009 1634 1635
2. R.A. Buckingham Proceedings of the Royal Society of London, Series A: Mathematical and Physical Sciences 168 A933 1938 264 283
3. G.V. Lewis, and C.R.A. Catlow Journal of Physics C: Solid State Physics 18 6 1985 1149 1161
4. J.E. Jones Proceedings of the Royal Society A 106 738 1924 441 462
5. J. Tersoff Physical Review Letters 56 6 1986 632
6. J. Tersoff Physical Review B 37 12 1988 6991
7. M.S. Daw, and M.I. Baskes Physical Review B 29 12 1984 6443 6453
8. L. Pauling Journal of the American Chemical Society 69 1947 542 553
9. M.W. Finnis, and J.E. Sinclair Philosophical Magazine A: Physics of Condensed Matter Structure Defects and Mechanical Properties 50 1 1984 45 55
10. M.I. Baskes Physical Review B 46 1992 2727
11. F.H. Stillinger, and T.A. Weber Physical Review B 31 8 1985 5262 5271
12. A.C.T. van Duin Journal of Physical Chemistry A 105 41 2001 9396 9409
13. Q. Zhang Physical Review B 69 4 2004 045423
14. D.G. Pettifor Physical Review Letters 63 22 1989 2480 2483
15. D.G. Pettifor Materials Science and Engineering A: Structural Materials Properties Microstructure and Processing 365 1-2 2004 2 13
16. D.G. Pettifor, and I.I. Oleinik Physical Review B 59 13 1999 8487 8499
17. I.I. Oleinik, and D.G. Pettifor Physical Review B 59 13 1999 8500 8507
18. G.C. Abell Physical Review B 31 10 1985 6184 6196
19. D.W. Brenner Physical Review B 42 15 1990 9458 9471
20. D.W. Brenner Journal of Physics: Condensed Matter 14 4 2002 783 802
21. J. Yu, S.B. Sinnott, and S.R. Phillpot Physical Review B 75 8 2007 085311
22. T.-R. Shan Physical Review B 82 23 2010 235302
23. B.D. Devine Physical Review B 84 2011 125308
24. T. Liang Journal of Physical Chemistry A 116 30 2012 7976 7991
25. D.W. Brenner Physical Review Letters 63 1989 1022
26. T. Iwasaki Journal of Materials Research 19 4 2004 1197 1202
27. T. Iwasaki Journal of Materials Research 20 5 2005 1300 1307
28. T. Iwasaki, and H. Miura Journal of Materials Research 16 6 2001 1789 1794
29. J. Yu, S.B. Sinnott, and S.R. Phillpot Philosophical Magazine Letters 89 2 2009 136 144
30. T. Watanabe Japanese Journal of Applied Physics Part 2 - Letters 38 4A 1999 L366 L369
31. S.R. Billeter Physical Review B 73 15 2006 155329
32. R.G. Parr Journal of Chemical Physics 68 8 1978 3801 3807
33. R.T. Sanderson Journal of the American Chemical Society 105 8 1983 2259 2261
34. W.J. Mortier, K. Vangenechten, and J. Gasteiger Journal of the American Chemical Society 107 4 1985 829 835
35. R.G. Parr, and W. Yang Density-Functional Theory of Atoms and Molecules 1994 Oxford University Press USA
36. W.J. Mortier, S.K. Ghosh, and S. Shankar Journal of the American Chemical Society 108 1986 4315 4320
37. G.O.A. Janssens Journal of Physical Chemistry 99 10 1995 3251 3258
38. A.K. Rappe, and W.A. Goddard III Journal of Physical Chemistry 95 8 1991 3358
39. F.H. Streitz, and J.W. Mintmire Physical Review B 50 16 1994 11996 12003
40. X.W. Zhou, and F.P. Doty Physical Review B 78 22 2008 224307
41. M.B.J. Wijesundara Journal of Applied Physics 88 9 2000 5004 5016
42. A.C.T. van Duin Journal of Physical Chemistry A 107 19 2003 3803 3811
43. K. Chenoweth, A.C.T. van Duin, and W.A. Goddard III Journal of Physical Chemistry A 112 5 2008 1040 1053
44. J.E. Mueller, A.C.T. van Duin, and W.A. Goddard Journal of Physical Chemistry C 114 11 2010 4939 4949
45. B. Liu, M.T. Lusk, and J.F. Ely Surface Science 606 5-6 2012 615 623
46. A.C.T. van Duin Journal of Physical Chemistry A 114 35 2010 9507 9514
47. D. Raymand Surface Science 602 5 2008 1020 1031
48. V. Swamy, J.D. Gale, and L.S. Dubrovinsky Journal of Physics and Chemistry of Solids 62 5 2001 887 895
49. R. Tetot Europhysics Letters 83 4 2008 40001
50. < http://www.lammps.sandia.gov/bench.html >.
51. S.J. Plimpton Journal of Computational Physics 117 1995 1 19
52. D.W. Brenner Physica Status Solidi B: Basic Research 217 1 2000 23 40
53. X.W. Zhou Physical Review B 69 3 2004 035402
54. T. Watanabe Journal of Computational Electronics 10 1/2 2011 2 20
55. B.S. Thomas, N.A. Marks, and B.D. Begg Physical Review B 69 14 2004
56. A. Hallil Physical Review B 73 16 2006
57. Y.K. Shin MRS Bulletin 37 5 2012 504 512
58. T. Liang The Annual Review of Materials Research 43 2013 109 129
59. S.J. Stuart, A.B. Tutein, and J.A. Harrison Journal of Chemical Physics 112 14 2000 6472 6486
60. T. Liang, S.R. Phillpot, and S.B. Sinnott Physical Review B 79 24 2009 245110
61. H. Toufar Journal of Physical Chemistry 100 38 1996 15383 15387
62. J. Tersoff Physical Review B 38 14 1988 9902
63. A. Yasukawa JSME International Journal Series A: Mechanics and Material Engineering 39 3 1996 313
64. D.R. Hartree Proceedings of the Cambridge Philosophical Society 24 1928 89 110
65. V. Fock Zeitschrift Fur Physik 61 1-2 1930 126 148
66. B.J. Thijsse Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 228 2005 198 211
67. D. Wolf Journal of Chemical Physics 110 17 1999 8254 8282
68. T.-R Shan Physical Review B 81 12 2010 125328
69. T.-R. Shan Physical Review B 83 11 2011 115327
70. B.D. Devine Materials Science and Engineering 2010 University of Florida Gainesville, FL, USA
71. Y.T. Cheng Surface Science 606 15-16 2012 1280 1288
72. P. Geerlings, F. De Proft, and W. Langenaeker Chemical Reviews 103 5 2003 1793 1873
73. J.C. Slater Physical Review 36 1 1930 57
74. J. Harris Physical Review B 31 4 1985 1770 1779
75. W. Matthew, C. Foulkes, and R. Haydock Physical Review B 39 17 1989 12520 12536
76. B.G. Dick, and A.W. Overhauser Physical Review 112 1 1958 90 103
77. L.A. Curtiss Chemical Physics Letters 314 1-2 1999 101 107
78. G.D. Purvis, and R.J. Bartlett Journal of Chemical Physics 76 4 1982 1910 1918
79. M. Sternberg, P. Zapol, and L.A. Curtiss Molecular Physics 103 6-8 2005 1017 1025
80. B.T. Thole Chemical Physics 59 3 1981 341 350
81. J. Applequi, J.R. Carl, and K.K. Fung Journal of the American Chemical Society 94 9 1972 2952
82. D. Vanbelle, and S.J. Wodak Computer Physics Communications 91 1-3 1995 253 262
83. Y.Z. Li Journal of Physics: Condensed Matter 24 23 2012 235403
84. J.E. Jones Proceedings of the Royal Society of London. Series A 106 738 1924 463 477
85. W. Kohn, and L.J. Sham Physical Review 140 4A 1965 1133
86. S.W. Rick, S.J. Stuart, and B.J. Berne Journal of Chemical Physics 101 7 1994 6141 6156
87. L. Verlet Physical Review 159 1 1967 98
88. J.K. Barton Chemistry of Materials 13 3 2001 952 959
89. W.G. Hoover Physical Review A 31 3 1985 1695 1697
90. S. Nose Journal of Chemical Physics 81 1 1984 511 519
91. S. Nose Molecular Physics 52 2 1984 255 268
92. J. Cechal Applied Surface Science 256 11 2010 3636 3641
93. Y.L. Cheng Journal of Vacuum Science and Technology B: Microelectronics Processing and Phenomena 28 3 2010 567 572
94. K. Nagao, J.B. Neaton, and N.W. Ashcroft Physical Review B 68 12 2003 125403
95. M.Z. Pang, and S.P. Baker Journal of Materials Research 20 9 2005 2420 2431
96. T.S. Oh, R.M. Cannon, and R.O. Ritchie Journal of the American Ceramic Society 70 12 1987 C352 C355
97. G.M. Rignanese Journal of Physics: Condensed Matter 17 7 2005 R357 R379
98. X.Y. Zhao, and D. Vanderbilt Physical Review B 65 23 2002 233106
99. E.P. Gusev Microelectronic Engineering 69 2-4 2003 145 151
100. M.J. Harrison Physical Review B 74 16 2006 165402
101. H. Iddir Physical Review B 76 24 2007 241404
102. K.W. Jacobsen, and J.K. Norskov Physical Review Letters 65 14 1990 1788 1791
103. F. Jensen Physical Review B 42 14 1990 9206 9209
104. T. Kangas Surface Science 584 1 2005 62 69
105. I. Merrick, J.E. Inglesfield, and H. Ishida Surface Science 551 3 2004 158 170
106. I.K. Robinson, E. Vlieg, and S. Ferrer Physical Review B 42 11 1990 6954 6962
107. S. Stolbov, A. Kara, and T.S. Rahman Physical Review B 66 24 2002 245405
108. K. Lahtonen Journal of Chemical Physics 129 19 2008 194707
109. K. Lahtonen Journal of Chemical Physics 129 12 2008 124703
110. M. Alatalo Surface Science 600 2006 1574
111. C.T. Campbell Topics in Catalysis 14 2001 43
112. A.K. Santra, and D.W. Goodman Journal of Physics: Condensed Matter 15 2003 R31
113. K. Klier Advances in Catalysis 31 1982 243 313
114. G.C. Chinchen, K.C. Waugh, and D.A. Whan Applied Catalysis 25 1-2 1986 101 107
115. G.C. Chinchen Faraday Transactions 83 1987 2193 2212
116. X.M. Liu Industrial and Engineering Chemistry Research 42 2003 6518
117. M. Saito, and K. Murata Catalysis Survey from Asia 8 285-294 2004 294
118. G.A. Olah, A. Goeppert, and G.K.S. Prakash The Journal of Organic Chemistry 74 2009 487 498
119. P. Erhart Journal of Physics: Condensed Matter 18 2006 6585 6605
120. S.V. Didziulis Journal of the American Chemical Society 111 18 1989 7110 7123
121. K.H. Ernst Physical Review B 47 20 1993 13782 13796
122. J. Yoshihara, J.M. Campbell, and C.T. Campbell Surface Science 406 1-3 1998 235 245
123. J. Yoshihara, S.C. Parker, and C.T. Campbell Surface Science 439 1-3 1999 153 162
124. L.V. Koplitz, O. Dulub, and U. Diebold Journal of Physical Chemistry B 107 2003 10583 10590
125. O. Dulub, M. Batzill, and U. Diebold Topics in Catalysis 36 2005 65
126. O. Dulub, L.A. Boatner, and U. Diebold Surface Science 504 2002 271 281
127. U. Diebold, L.V. Koplitz, and O. Dulub Applied Surface Science 237 2004 336 342
128. J. Hu Journal of Physical Chemistry C 113 2009 7227 7235
129. T.H. Fleisch, and R.L. Mieville Journal of Catalysis 90 1 1984 165 172
130. M. Hellström Physical Review B 86 2012 235302
131. A.B. Bortz, M.H. Kalos, and J.L. Lebowitz Journal of Computational Physics 17 1975 10 18
132. D.T. Gillespie Journal of Computational Physics 22 1976 403 434
133. E.W.W. Ren, and E. Vanden-Eijnden Physical Review B 66 2002 052301
134. H. Jonsson, G. Mills, and K.W. Jacobsen B.J. Berne, G. Ciccotti, D.F. Coker, Classical and Quantum Dynamics in Condensed Phase Simulations vol. 385 1998 World Scientific Singapore p. 385
135. G. Henkelman, and H. Jónsson Journal of Chemical Physics 111 15 1999 7010
136. A.F. Voter Embedded Atom Method Potentials for Seven FCC Metals: Ni, Pd, Pt, Cu, Ag, Au, and Al 1993 Los Alamos National Laboratory Unclassified. Technical Report No. LA-UR 93-3901.
137. Y. Mishin Physical Review B 63 22 2001
138. J.A. Zimmerman Physical Review Letters 87 16 2001 p. art. no. 165507.
139. H. Van Swygenhoven, P.M. Derlet, and A.G. Froseth Nature Materials 3 6 2004 399 403
140. V. Yamakov Nature Materials 3 1 2004 43 47
141. A. Poty Journal of Applied Physics 110 1 2011
142. H. Tsuzuki, P.S. Branicio, and J.P. Rino Computer Physics Communications 177 6 2007 518 523
143. L.B. Addessio, E.K. Cerreta, and G.T. Gray Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science 36A 11 2005 2893 2903
144. C.S. Barrett, M.H. Mueller, and R.L. Hitterman Physical Review 129 2 1963 625 629
145. E.S. Fisher, and H.J. McSkimin Journal of Applied Physics 29 10 1958 1473 1484
146. L.T. Lloyd, and C.S. Barrett Journal of Nuclear Materials 18 1 1966 55 59
147. X. Li, A.J. Gellman, and D.S. Sholl Journal of Chemical Physics 127 2007 144710