Highly optimized empirical potential model of silicon

Modelling and Simulation in Materials Science and Engineering

Volumn 8, Issue 6, 2000, Pages 825-841

  Lenosky, Thomas J ^a   Sadigh, Babak ^a   Alonso, Eduardo ^a   Bulatov, Vasily V ^a   Diaz De La Rubia, Tomas ^a   Kim, Jeongnim ^b   Voter, Arthur F ^c   Kress, Joel D ^c  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^b OHIO STATE UNIVERSITY   (United States)

^c LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FORCE MATCHING METHOD; MODIFIED EMBEDDED ATOM;

ATOMS; COMPUTER SIMULATION; DISLOCATIONS (CRYSTALS); MATHEMATICAL MODELS; OPTIMIZATION; PHONONS; POINT DEFECTS;

SEMICONDUCTING SILICON;

EID: 0034318115     PISSN: 09650393     EISSN: None     Source Type: Journal    
DOI: 10.1088/0965-0393/8/6/305     Document Type: Article

References (63)

1. Pettifor D G and Oleinik I I 2000 Phys. Rev. Lett. 84 4124
2. Norskov J K and Lang N 1980 Phys. Rev. B 21 2131 Stott M J and Zaremba E 1980 Phys. Rev. B 22 1564
3. Norskov J K and Lang N 1980 Phys. Rev. B 21 2131 Stott M J and Zaremba E 1980 Phys. Rev. B 22 1564
4. Daw M S and Baskes I 1984 Phys. Rev. B 29 6443 Daw M S and Baskes I 1983 Phys. Rev. Lett. 50 1285
5. Daw M S and Baskes I 1984 Phys. Rev. B 29 6443 Daw M S and Baskes I 1983 Phys. Rev. Lett. 50 1285
6. Stillinger F and Weber T 1985 Phys. Rev. B 31 5262
7. Baskes M I and Johnson R A 1994 Modelling Simul. Mater. Sci. Eng. 2 147 Baskes M I 1997 Mater. Chem. Phys. 50 152 Baskes M I 1999 Mater. Sci. Eng. A 261 165
8. Baskes M I and Johnson R A 1994 Modelling Simul. Mater. Sci. Eng. 2 147 Baskes M I 1997 Mater. Chem. Phys. 50 152 Baskes M I 1999 Mater. Sci. Eng. A 261 165
9. Baskes M I and Johnson R A 1994 Modelling Simul. Mater. Sci. Eng. 2 147 Baskes M I 1997 Mater. Chem. Phys. 50 152 Baskes M I 1999 Mater. Sci. Eng. A 261 165
10. Baskes M I 1992 Phys. Rev. B 46 2727
11. Pasianot R, Farkas D and Savino E J 1991 Phys. Rev. B 43 6952
12. Balamane H, Halicioglu T and Tiller W A 1993 Phys. Rev. B 46 2250
13. Tersoff J 1986 Phys. Rev. Lett. 56 632 Tersoff J 1988 Phys. Rev. B 37 6991 Tersoff J 1988 Phys. Rev. B 38 9902
14. Tersoff J 1986 Phys. Rev. Lett. 56 632 Tersoff J 1988 Phys. Rev. B 37 6991 Tersoff J 1988 Phys. Rev. B 38 9902
15. Tersoff J 1986 Phys. Rev. Lett. 56 632 Tersoff J 1988 Phys. Rev. B 37 6991 Tersoff J 1988 Phys. Rev. B 38 9902
16. Biswas R and Hamann D R 1987 Phys. Rev. B 36 6434 Biswas R and Hamann D R 1985 Phys. Rev. Lett. 55 2001
17. Biswas R and Hamann D R 1987 Phys. Rev. B 36 6434 Biswas R and Hamann D R 1985 Phys. Rev. Lett. 55 2001
18. Justo J F, Bazant M Z, Kaxiras E, Bulatov V V and Yip S 1997 Materials Research Society Proc. vol 469, ed T Diaz de la Rubia et al (Pittsburgh, PA: Materials Research Society)
19. Bazant M Z, Kaxiras E and Justo J F 1997 Phys. Rev. B 56 8542 Justo J F, Bazant M Z, Kaxiras E, Bulatov V V and Yip S 1998 Phys. Rev. B 58 2539
20. Bazant M Z, Kaxiras E and Justo J F 1997 Phys. Rev. B 56 8542 Justo J F, Bazant M Z, Kaxiras E, Bulatov V V and Yip S 1998 Phys. Rev. B 58 2539
21. Lenosky T J, Kress J D, Kwon I, Voter A F, Edwards B, Richards D F, Yang S and Adams J B 1997 Phys. Rev. B 55 1528
22. Ercolessi F and Adams J B 1994 Europhys. Lett. 26 583
23. Liu X-Y, Adams J B, Ercolessi F and Moriarty J A 1994 Modelling Simul. Mater. Sci. Eng. 4 293
24. Liu X-Y, Ohotnicky P P, Adams J B, Rohrer C L and Hyland R W 1997 Surf. Sci. 373 357 Liu X-Y and Adams J B 1998 Acta Mater. 46 3467
25. Liu X-Y, Ohotnicky P P, Adams J B, Rohrer C L and Hyland R W 1997 Surf. Sci. 373 357 Liu X-Y and Adams J B 1998 Acta Mater. 46 3467
26. Liu X-Y, Xu W, Foiles S M and Adams J B 1998 Appl. Phys. Lett. 72 1578
27. Landa A, Wynblatt P, Siegel D J, Adams J B, Mryasov O N and Liu X-Y 2000 Acta Mater. 48 1753 Landa A, Wynblatt P, Siegel D J, Adams J B, Mryasov O N and Liu X-Y 2000 Acta Mater. 48 3621 (corrigendum)
28. Landa A, Wynblatt P, Siegel D J, Adams J B, Mryasov O N and Liu X-Y 2000 Acta Mater. 48 1753 Landa A, Wynblatt P, Siegel D J, Adams J B, Mryasov O N and Liu X-Y 2000 Acta Mater. 48 3621 (corrigendum)
29. Press W H, Teukolsky S A, Vetterling W T and Flannery B P 1992 Numerical Recipes in C: The Art of Scientific Computing 2nd edn (Cambridge: Cambridge University Press)
30. Powell M J D 1965 Comput. J. 7 303
31. Porter L J, Justo J F and Yip S 1997 J. Appl. Phys. 83 5378
32. Richards D F and Adams J B 1995 Proc. 1995 High Performance Computing Multiconference (Phoenix, AZ: Society for Computer Simulation)
33. Kaxiras E and Boyer L L 1994 Phys. Rev. B 50 1535
34. Boyer L L, Kaxiras E, Feldman J L, Broughton J Q and Mehl M J 1991 Phys. Rev. Lett. 67 715
35. Pfrommer B G, Côté M, Louie S G and Cohen M L 1997 Phys. Rev. B 56 6662
36. Piltz R O, Maclean J R, Clark S J, Ackland G J, Hatton P D and Crain J 1995 Phys. Rev. B 52 4072
37. Kaxiras E and Duesbery M S 1993 Phys. Rev. Lett. 70 3752
38. Bennetto J, Nunes R W and Vanderbilt D 1997 Phys. Rev. Lett. 79 245
39. Bulatov V V, Lenosky T J and Diaz de la Rubia T at press
40. Kresse G and Hafner J 1993 Phys. Rev. B 47 RC558 Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15-50 Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11 169
41. Kresse G and Hafner J 1993 Phys. Rev. B 47 RC558 Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15-50 Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11 169
42. Kresse G and Hafner J 1993 Phys. Rev. B 47 RC558 Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15-50 Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11 169
43. Vanderbilt D 1990 Phys. Rev. B 41 7892
44. Kresse G and Hafner J 1994 J. Phys.: Condens. Matter 6 8245
45. Harrison W A 1998 Phys. Rev. B 57 9727
46. Pandey K C 1986 Phys. Rev. Lett. 57 2287
47. Fournier R, Sinnott S B and DePristo A D 1992 J. Chem. Phys. 97 4149
48. Ramstad A, Brocks G and Kelly P J 1995 Phys. Rev: B 51 14504
49. Smith A P, Wiggs J K, Jónsson H, Yan H, Corrales L R, Nachtigall P and Jordan K D 1995 J. Chem. Phys. 102 1044
50. Glazov V M, Chizhevskaya S N and Glagoleva N N 1969 Liquid Semiconductors (New York: Plenum)
51. Stich I, Car R and Parrinello M 1991 Phys. Rev. B 44 11 092 Car R and Parrinello M 1988 Phys. Rev. Lett. 60 204
52. Stich I, Car R and Parrinello M 1991 Phys. Rev. B 44 11 092 Car R and Parrinello M 1988 Phys. Rev. Lett. 60 204
53. Kim J, Kirchhoff F, Wilkins J W and Khan F S 2000 Phys. Rev. Lett. 84 503
54. Donohue J 1974 The Structure of the Elements (New York: Wiley)
55. Brewer L Lawrence Berkeley Laboratory Report LBL-3720 (unpublished) (for the cohesive energy at 0 K)
56. Moore C E 1949 Atomic Energy Levels (NBS Circular No 467) vol I (Washington, DC: US Government Printing Office)
57. Madelung O and Schulz M (eds) 1987 Landolt-Börnstein: Numerical Data and Functional Relationships Science New Series III, vol 22a (New York: Springer) Madelung O, Schulz M and Weiss H (eds) 1982 Landolt-Börnstein: Numerical Data and Functional Relationships Science New Series III, vol 17a (New York: Springer)
58. Madelung O and Schulz M (eds) 1987 Landolt-Börnstein: Numerical Data and Functional Relationships Science New Series III, vol 22a (New York: Springer) Madelung O, Schulz M and Weiss H (eds) 1982 Landolt-Börnstein: Numerical Data and Functional Relationships Science New Series III, vol 17a (New York: Springer)
59. Weinstein B A and Piermarini G J 1975 Phys. Rev. B 12 1172
60. Needs R J and Mujica A 1995 Phys. Rev. B 51 9652
61. Adams G B, O'Keeffe M, Demkov A A, Sankey O F and Huang Y 1994 Phys. Rev. B 49 8048
62. Huber K P and Herzberg G 1979 Molecular Spectra and Molecular Structure. Constants of Diatomic Molecules vol 4 (New York: Van Nostrand-Reinhold)
63. Chatillon C, Allibert M and Pattoret A 1975 C. R. Acad. Sci., Paris C 280 1505