Development of empirical bond-order-type interatomic potential for amorphous carbon structures

Journal of Applied Physics

Volumn 105, Issue 6, 2009, Pages

  Kumagai, T ^a   Hara, S ^a   Choi, J ^a   Izumi, S ^a   Kato, T ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS CARBON STRUCTURES; AMORPHOUS CARBONS (A-C); BOND ORDERS; BONDED ATOMS; BRENNER POTENTIALS; CARBON CRYSTALS; CLUSTER STRUCTURES; CUTOFF FUNCTIONS; DIHEDRAL ANGLES; FIRST-PRINCIPLES CALCULATIONS; INTERATOMIC POTENTIALS; MAIN CHARACTERISTICS; MATERIAL PROPERTIES; POTENTIAL FUNCTIONS; RADIAL DISTRIBUTION FUNCTIONS; RING STATISTICS; SCREENING FUNCTIONS;

ATOMS; CRYSTAL ATOMIC STRUCTURE; DISTRIBUTION FUNCTIONS;

AMORPHOUS CARBON;

EID: 63749127157     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3086631     Document Type: Article

References (57)

1. Properties of Amorphous Carbon, edited by, S. R. P. Silva, (INSPEC, London, 2003).
2. J. Robsertson, Mater. Sci. Eng. R. 129, 37 (2002).
3. W. Jacob and W. Möller, Appl. Phys. Lett. 63, 1771 (1993).
4. S. Prawer, K. W. Nugent, Y. Lifshitz, G. D. Lempert, E. Grossman, J. Kulik, I. Avigal, and R. Kalish, Diamond Relat. Mater. 5, 433 (1996).
5. A. C. Ferrari and J. Robertson, Phys. Rev. B 61, 14095 (2000).
6. G. Galli, R. M. Martin, R. Car, and M. Parrinello, Phys. Rev. B 42, 7470 (1990).
7. N. A. Marks, D. R. McKenzie, B. A. Pailthorpe, M. Bernasconi, and M. Parrinello, Phys. Rev. Lett. 76, 768 (1996).
8. D. G. McCulloch, D. R. McKenzie, and C. M. Goringe, Phys. Rev. B 61, 2349 (2000).
9. S. Uhlmann, Th. Frauenheim, and Y. Lifshitz, Phys. Rev. Lett. 81, 641 (1998).
10. Th. Frauenheim, P. Blaudeck, U. Stephan, and G. Jungnickel, Phys. Rev. B 48, 4823 (1993).
11. U. Stephan, Th. Frauenheim, P. Blaudeck, and G. Jungnickel, Phys. Rev. B 50, 1489 (1994).
12. N. A. Marks, N. C. Cooper, D. R. McKenzie, D. G. McCulloch, P. Bath, and S. P. Russo, Phys. Rev. B 65, 075411 (2002).
13. T. Kugimiya and Y. Shibutani, Trans. Jpn. Soc. Mech. Eng., Ser. A 67, 632 (2001).
14. C. Z. Wang and M. Ho, Phys. Rev. Lett. 71, 1184 (1993).
15. C. Z. Wang and K. M. Ho, Phys. Rev. B 50, 12429 (1994).
16. E. Neyts, Ph.D. thesis, University of Antwerpen, 2006.
17. J. Tersoff, Phys. Rev. Lett. 61, 2879 (1988).
18. D. W. Brenner, Mater. Res. Soc. Symp. Proc. 141, 59 (1989).
19. T. Kugimiya and Y. Shibutani, Trans. Jpn. Soc. Mech. Eng., Ser. A 66, 1794 (2000).
20. P. Erhart and K. Albe, Phys. Rev. B 71, 035211 (2005).
21. D. W. Brenner, Phys. Rev. B 42, 9458 (1990).
22. H. U. Jäger and K. Albe, J. Appl. Phys. 88, 1129 (2000).
23. H. U. Jäger and A. Y. Belov, Phys. Rev. B 10.1103/PhysRevB.68.024201 68, 024021 (2003).
24. E. Neyts, A. Bogaertsa, R. Gijbelsa, J. Benediktb, and M. C. M. van de Sandenb, Diamond Relat. Mater. 13, 1873 (2004).
25. E. Neyts, A. Bogaerts, and M. C. M. van de Sanden, J. Appl. Phys. 99, 014902 (2006).
26. A. Y. Belov, Comput. Mater. Sci. 27, 30 (2003).
27. M. Moseler, P. Gumbsch, C. Casiraghi, A. C. Ferrari, and J. Robertson, Science 309, 1545 (2005).
28. D. W. Brenner, O. A. Shenderova, J. A. Harrison, S. J. Stuart, B. Ni, and S. B. Sinnott, J. Phys.: Condens. Matter 14, 783 (2002).
29. S. B. Sinnott, R. J. Colton, C. T. White, O. A. Shenderova, D. W. Brenner, and J. A. Harrison, J. Vac. Sci. Technol. A 15, 936 (1997).
30. S. J. Stuart, A. B. Tutein, and J. A. Harrison, J. Chem. Phys. 112, 6472 (2000).
31. S. J. Stuart, M. T. Knippenberg, O. Kum, and P. S. Krstic, Phys. Scr., T 24, 58 (2006).
32. J. Marian, L. A. Zepeda-Ruiz, N. Couto, E. M. Bringa, G. H. Gilmer, P. C. Stangeby, and T. D. Rognlien, J. Appl. Phys. 101, 044506 (2007).
33. N. A. Marks, Phys. Rev. B 63, 035401 (2000).
34. N. A. Marks, J. Phys.: Condens. Matter 14, 2901 (2002).
35. G. Opletal, T. Petersen, B. O'Malley, I. Snook, D. G. McCulloch, and N. A. Marks, Mol. Simul. 28, 927 (2002).
36. N. A. Marks, Diamond Relat. Mater. 14, 1223 (2005).
37. S. Izumi, S. Hara, T. Kumagai, and S. Sakai, Comput. Mater. Sci. 31, 279 (2004).
38. M. I. Baskes, Phys. Rev. B 46, 2727 (1992).
39. M. I. Baskes, Mater. Sci. Eng., A 261, 165 (1999).
40. M. I. Baskes, Mater. Chem. Phys. 50, 152 (1997).
41. C. J. Wu, Phys. Rev. Lett. 89, 135701 (2002).
42. W. L. Jorgensen, J. Phys. Chem. 87, 5304 (1983).
43. D. S. Franzblau, Phys. Rev. B 44, 4925 (1991).
44. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).
45. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
46. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
47. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
48. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
49. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
50. P. J. Fallon, V. S. Veerasamy, C. A. Davis, J. Robertson, G. Amaratunga, W. I. Milne, and J. Koskinen, Phys. Rev. B 48, 4777 (1993).
51. S. Ravi, P. Silva, Shi Xu, B. X. Tay, H. S. Tan, and W. I. Milne, Appl. Phys. Lett. 69, 491 (1996).
52. K. W. R. Gilkes, P. H. Gaskell, and J. Robertson, Phys. Rev. B 51, 12303 (1995).
53. Chemical Handbook (Kagaku-Binran), 5th ed., edited by The Chemical Society of Japan (Maruzen, Tokyo, 2004).
54. J. Bernholc, A. Antonelli, T. M. Del Sole, Y. Bar-Yam, and S. T. Pantelides, Phys. Rev. Lett. 61, 2689 (1988).
55. E. Kaxiras and K. C. Pandey, Phys. Rev. Lett. 61, 2693 (1988).
56. O. L. Blakslee, D. G. Proctor, E. J. Seldin, G. B. Spence, and T. Weng, J. Appl. Phys. 41, 3373 (1970).
57. M. T. Yin and M. L. Cohen, Phys. Rev. Lett. 50, 2006 (1983).