Analytic bond-order potentials beyond tersoff-brenner. i. theory

Physical Review B - Condensed Matter and Materials Physics

Volumn 59, Issue 13, 1999, Pages 8487-8499

  Pettifor, D G ^a   Oleinik, I I ^a  

^a UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001463575     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.59.8487     Document Type: Article

References (82)

1. C. C. Battaile, D J. Srolovitz, and J E. Butler, J. Appl. Phys.82, 6293 (1997);
2. D. J. Srolovitz, D S. Dandy, J E. Butler, C C. Battaile, and Paritosh, JOM49, 42 (1997);
3. S. T. Rodgers and K F. Jensen, J. Appl. Phys.83, 524 (1998);
4. M. Frenklach and S. Skokov, J. Phys. Chem. B101, 3025 (1997);
5. M. Hierlemann, C. Werner, and A. Spitzer, J. Vac. Sci. Technol. B15, 935 (1997).
6. M. Frenklach, Pure Appl. Chem.70, 477 (1998);
7. Z. Y. Zhang, F. Wu, and M G. Lagally, Annu. Rev. Mater. Sci.27, 525 (1997);
8. S. W. Wang, M W. Radny, and P V. Smith, Surf. Sci.394, 235 (1997);
9. M. Zhu, R.H. Hauge, J.L. Margrave, and M. D’Evelyn, in Proceedings of the Third International Symposium on Diamond Materials, edited by J.P. Dismukes and K.V. Ravi (The Electrochemical Society, Pennington, NJ, 1993), p. 138;
10. Y. Okamoto, T. Takada and Y. Mochizuki, Jpn. J. Appl. Phys., Part 235, L1641 (1996);
11. T. Ohno, Surf. Sci.358, 322 (1996).
12. J. A. Harrison and S S. Perry, MRS Bull.23, 27 (1998);
13. J. A. Harrison, S J. Stuart, and D W. Brenner, in Handbook of Micro/Nanotribology, edited by B. Bhushan (CRC Press, Boca Raton, FL, 1998);
14. J. A. Harrison, C T. White, R J. Colton, and D W. Brenner, Phys. Rev. B46, 9700 (1992);
15. Fundamentals of Friction: Macroscopic and Microscopic Processes, edited by I.L. Singer and H.M. Pollock (Kluwer Academic Publishers, Dordrecht, 1992);
16. J. P. Gao, W D. Luedtke, and U. Landman, J. Phys. Chem. A102, 6129 (1998).
17. T. Liljefors, Perspect. Drug Discovery Des.9-11, 3 (1998);
18. Computer-Aided Molecular Design, edited by W.G. Richards (IBC Technical Services Ltd., London, 1989).
19. M. Potschka, ACS Symp. Ser.635, 67 (1996);
20. N. Nevins, J H. Lii, and N L. Allinger, J. Comput. Chem.17, 695 (1996);
21. R. H. Boyd, Adv. Polym. Sci.116, 1 (1994);
22. F. Mullerplathe, Acta Polym.45, 259 (1994).
23. P. de Sainte Claire, K. Song, and W L. Hase, J. Phys. Chem.100, 1761 (1995);
24. A. P. Smith, J K. Wiggs, H. Jonsson, H. Yan, L R. Coralles, P. Nachigall, and K D. Jordan, J. Chem. Phys.102, 1044 (1995);
25. H. Balamane, T. Halicioglu, and W A. Tiller, Phys. Rev. B46, 2250 (1992);
26. O. Shenderova and D W. Brenner (private communication).
27. J. Tersoff, Phys. Rev. Lett.56, 632 (1986);
28. J. TersoffPhys. Rev. B37, 6991 (1988);
29. J. TersoffPhys. Rev. Lett.61, 2879 (1988);
30. J. TersoffPhys. Rev. B39, 5566 (1989).
31. L. Pauling, The Nature of the Chemical Bond (Cornell University Press, Ithaca, 1960), 3rd ed.
32. G. C. Abell, Phys. Rev. B31, 6184 (1985).
33. P. Keblinski, D. Wolf, S R. Phillpot, and H. Gleiter, J. Mater. Res.13, 2077 (1998);
34. C. F. Cornwell and L T. Wille, Comput. Mater. Sci.10, 42 (1998);
35. C. F. CornwellL T. WilleJ. Chem. Phys.109, 763 (1998);
36. L. F. Qi and S B. Sinnott, Surf. Sci.398, 195 (1998);
37. A. Omeltchenko, J. Yu, R K. Kalia, and P. Vashishta, Phys. Rev. Lett.78, 2148 (1998);
38. M. Kitabatake and J E. Greene, Thin Solid Films272, 271 (1996);
39. H. Yan, X. Hu, and H. Jonsson, Surf. Sci.316, 181 (1994):
40. B. J. Garrison and D. Srivastava, Annu. Rev. Phys. Chem.46, 373 (1995);
41. D. Srivastava and B.J Garrison, Phys. Rev. B47, 4464 (1993).
42. A. J. Dyson and P V. Smith, Surf. Sci.375, 45 (1997);
43. Surf. Sci.A J. DysonP V. Smith355, 140 (1996);
44. K. Beardmore and R. Smith, Philos. Mag. A74, 1439 (1996);
45. M. Karimi, T. Kaplan, M. Mostoller, and D E. Jesson, Phys. Rev. B47, 9931 (1993);
46. D. Srivastava, R S. Taylor, and B J. Garrison, J. Vac. Sci. Technol. B9, 1517 (1991).
47. D. W. Brenner, Phys. Rev. B42, 9458 (1990).
48. B. J. Garrison, E J. Dawnkaski, D. Strivastava, and D W. Brenner, Science225, 835 (1992).
49. P. A. Alinaghian, P. Gumbsch, A J. Skinner and D G. Pettifor, J. Phys.: Condens. Matter5, 5795 (1993).
50. B. C. Bolding and H C. Andersen, Phys. Rev. B41, 10 568 (1990).
51. D. G. Pettifor, Phys. Rev. Lett.63, 2480 (1989).
52. M. Aoki and D G. Pettifor, in Physics of Transition Metals, edited by P.M. Oppeneer and J. Kübler (World Scientific, Singapore, 1993), p. 299.
53. A. P. Sutton, M W. Finnis, D G. Pettifor, and Y. Ohta, J. Phys. C21, 35 (1988).
54. A. P. Horsfield, P D. Godwin, D G. Pettifor, and A P. Sutton, Phys. Rev. B54, 15 773 (1996).
55. C. Lanczos, J. Res. Natl. Bur. Stand.45, 225 (1950).
56. R. Jones and M W. Lewis, Philos. Mag. B49, 95 (1984).
57. J. Inoue and Y. Ohta, J. Phys. C20, 1947 (1987).
58. D. G. Pettifor, Bonding and Structure of Molecules and Solids (Clarendon Press, Oxford, 1995).
59. M. W. Finnis, A T. Paxton, M. Methfessel, and M. van Schilfgaarde, in Tight-Binding Approach to Computational Materials Science, edited by P.E.A. Turchi, A. Gonis, and L. Colombo, MRS Symposia Proceedings No. 491 (Materials Research Society, Pittsburgh, 1998), p. 265.
60. A. J. Skinner and D G. Pettifor, J. Phys.: Condens. Matter3, 3029 (1991).
61. C. H. Xu, C Z. Wang, C T. Chan, and K M. Ho, J. Phys.: Condens. Matter4, 6047 (1992).
62. M. S. Daw and M I. Baskes, Phys. Rev. B29, 6443 (1984).
63. L. Goodwin, A J. Skinner and D G. Pettifor, Europhys. Lett.9, 701 (1989).
64. J. C. Slater and G F. Koster, Phys. Rev.94, 1468 (1954).
65. D. G. Pettifor, Springer Proc. Phys.48, 64 (1990).
66. A. P. Horsfield, A M. Bratkovsky, M. Fearn, D G. Pettifor, and M. Aoki, Phys. Rev. B53, 12 694 (1996), Sec. VI.
67. R. Haydock, Solid State Phys.35, 216 (1980).
68. D. G. Pettifor and M. Aoki, Philos. Trans. R. Soc. London, Ser. A334, 429 (1991).
69. P. Turchi and F. Ducastelle, in The Recursion Method and Its Applications, edited by D.G. Pettifor and D.L. Weaire (Springer-Verlag, Berlin, 1985), p. 104.
70. M. Aoki, Phys. Rev. Lett.71, 3842 (1993).
71. F. Cyrot-Lackmann, Adv. Phys.16, 393 (1967).
72. F.L. Pilar, Elementary Quantum Chemistry (McGraw-Hill, New York 1990), 2nd ed., Chap. 13, p. 403.
73. See, for example, Sec. 4.6 of Ref. 23.
74. B. N. Davidson and W E. Pickett, Phys. Rev. B49, 11 253 (1994);
75. D. R. Bowler, M. Fearn, C M. Goringe, A P. Horsfield, and D G. Pettifor, J. Phys.: Condens. Matter10, 3719 (1998).
76. J. Harding, Mathematical Methods in Science and Engineering (Edward Arnold, London, 1963), Sec. 2.9.
77. D.G. Pettifor and M. Aoki, in Structural and Phase Stability of Alloys, edited by J.L. Morán-López, F. Mejía-Lira and J.M. Sanchez (Plenum Press, New York, 1992), p. 119.
78. S. R. Nishitani, P. Alinaghian, C. Hausleitner, and D G. Pettifor, Philos. Mag. Lett.69, 177 (1994).
79. J. C. Cressoni and D G. Pettifor, J. Phys.: Condens. Matter3, 495 (1991).
80. B. Weiner, S S. Skokov, and M. Frenklach, J. Chem. Phys.102, 5486 (1995).
81. E. Clementi and H. Popkie, J. Chem. Phys.57, 4870 (1972).
82. M. Shah and D G. Pettifor, J. Alloys Compd.197, 145 (1993).