Environmental effects of H 2O on fracture initiation in silicon: A hybrid electronic-density-functional/molecular-dynamics study

Journal of Applied Physics

Volumn 95, Issue 10, 2004, Pages 5316-5323

  Ogata, Shuji ^a,d   Shimojo, Fuyuki ^b   Kalia, Rajiv K ^c   Nakano, Aiichiro ^c   Vashishta, Priya ^c  

^a YAMAGUCHI UNIVERSITY   (Japan)

^b KUMAMOTO UNIVERSITY   (Japan)

^c University of Southern California ^*  (United States)

^d NAGOYA INSTITUTE OF TECHNOLOGY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC STRUCTURES; DANGLING BONDS (DB); FRACTURE INITIATION; SUBCRITICAL LOADING;

CHEMICAL BONDS; COMPUTER SIMULATION; CRACK INITIATION; DECOMPOSITION; FRACTURE; MICROELECTROMECHANICAL DEVICES; MOLECULAR DYNAMICS; OXIDATION; WATER;

SILICON;

EID: 2942543208     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1689004     Document Type: Article

References (42)

1. D. R. H. Jones, Engineering Materials 3, Materials Failure Analysis (Pergamon, New York, 1993).
2. Proceedings of the 12th International Conference on Microelectromechanical Systems (IEEE, New York, 1999).
3. Nanotechnology Research Directions, IWGN Workshop Report, edited by M. C. Roco, S. Williams, and P. Alvisatos (Int'l Technology Research Inst., Loyola College, Baltimore, 1999); http://itri.loyola.edu/nano/IWGN.Research.Directions/
4. A. Nakano et al., IEEE Trans. Electron Devices 47, 1804 (2000).
5. Q. T. Zhao, F. Klinkhammer, M. Dolle, L. Kappius, and S. Mantl, Appl. Phys. Lett. 74, 454 (1999).
6. C. Muhlstein, S. Brown, and R. O. Ritchie, Sens. Actuators, A 94, 177 (2001).
7. B. Lawn, Fracture of Brittle Solids, 2nd Ed. (Cambridge University Press, New York, 1995).
8. S. M. Widerhorn and P. R. Townsend, J. Am. Ceram. Soc. 55, 99 (1970).
9. G. L. Cheeseman and B. R. Lawn, Phys. Status Solidi 3, 951 (1970).
10. T. A. Michalske and E. R. Fuller, J. Am. Ceram. Soc. 11, 586 (1985).
11. T. A. Michalske and S. W. Freiman, Nature (London) 259, 511 (1981).
12. D. G. Truhlar and V. McKoy, Comput. Sci. Eng. 2(6), 19 (2000).
13. C. Winstead and V. McKoy, Comput. Phys. Commun. 128, 386 (2000).
14. Y.-M., Chiang, D. Birnie III, and W. D. Kingery, Physical Ceramics (Wiley, New York, 1997).
15. M. D. Thouless and R. F. Cook, Appl. Phys. Lett. 56, 1962 (1990).
16. T. J. Chuang, J. Am. Ceram. Soc. 70, 162 (1989).
17. W. Wong-Ng, G. S. White, S. W. Freiman, and C. G. Lindsay, Comput. Mater. Sci. 6, 63 (1996).
18. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, New York, 1996).
19. S. Ogata, F. Shimojo, A. Nakano, P. Vashishta, and R. K. Kalia, Comput. Phys. Commun. 149, 30 (2002).
20. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, ibid. 140, A1133 (1965); W. Kohn and P. Vashishta, in Inhomogeneous Electron Gas, edited by N. H. March and S. Lundqvist (Plenum, New York, 1983), p. 79.
21. P. Hohenberg and W. Kohn, Phys. Rev. 136, B 864 (1964); W. Kohn and L. J. Sham, ibid. 140, A1133 (1965); W. Kohn and P. Vashishta, in Inhomogeneous Electron Gas, edited by N. H. March and S. Lundqvist (Plenum, New York, 1983), p. 79.
22. P. Hohenberg and W. Kohn, Phys. Rev. 136, B 864 (1964); W. Kohn and L. J. Sham, ibid. 140, A1133 (1965); W. Kohn and P. Vashishta, in Inhomogeneous Electron Gas, edited by N. H. March and S. Lundqvist (Plenum, New York, 1983), p. 79.
23. S. Ogata, E. Lidorikis, F. Shimojo, A. Nakano, P. Vashishta, and R. K. Kalia, Comput. Phys. Commun. 138, 143 (2001).
24. See, e.g., J. Gao and D. G. Truhlar, Annu. Rev. Phys. Chem. S3, 467 (2002).
25. G. Michot, Cryst. Prop. Prep. 17-18, 55 (1989).
26. A. George and G. Michot, Mater. Sci. Eng., A 164, 118 (1993).
27. F. H. Stillinger and T. A. Weber, Phys. Rev. B 31, 5262 (1985).
28. A. Nakano, M. E. Bachlechner, R. K. Kalia, E. Lidolikis, P. Vashishta, G. Z. Voyiadjis, T. J. Campbell, S. Ogata, and F. Shimojo, Comput. Sci. Eng. 3, 56 (2001); H. Kikuchi, R. K. Kalia, A. Nakano, P. Vashishta, H. Iyetomi, S. Ogata, T. Kouno, F. Shimojo, K. Tsuruta, and S. Saini, in Proc. Supercomputing 2002 (IEEE Computer Society, Los Alamitos, CA, 2002).
29. A. Nakano, M. E. Bachlechner, R. K. Kalia, E. Lidolikis, P. Vashishta, G. Z. Voyiadjis, T. J. Campbell, S. Ogata, and F. Shimojo, Comput. Sci. Eng. 3, 56 (2001); H. Kikuchi, R. K. Kalia, A. Nakano, P. Vashishta, H. Iyetomi, S. Ogata, T. Kouno, F. Shimojo, K. Tsuruta, and S. Saini, in Proc. Supercomputing 2002 (IEEE Computer Society, Los Alamitos, CA, 2002).
30. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
31. J. R. Chelikowsky, N. Troullier, and Y. Saad, Phys. Rev. Lett. 72, 1240 (1994).
32. A. Brandt, Math. Comput. 31, 333 (1977); J.-L. Fattebert and J. Bernholc, Phys. Rev. B 62, 1713 (2000); T. L. Beck, Rev. Mod. Phys. 72, 1041 (2000).
33. A. Brandt, Math. Comput. 31, 333 (1977); J.-L. Fattebert and J. Bernholc, Phys. Rev. B 62, 1713 (2000); T. L. Beck, Rev. Mod. Phys. 72, 1041 (2000).
34. A. Brandt, Math. Comput. 31, 333 (1977); J.-L. Fattebert and J. Bernholc, Phys. Rev. B 62, 1713 (2000); T. L. Beck, Rev. Mod. Phys. 72, 1041 (2000).
35. T. Ono and K. Hirose, Phys. Rev. Lett. 82, 5016 (1999).
36. See, e.g., Eq. (2.20) in Ref. 7.
37. R. Pérez and P. Gumbsch, Acta Mater. 48, 4517 (2000).
38. R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955).
39. D. Sánchez-Portal, E. Artacho, and J. M. Soler, J. Phys.: Condens. Matter 8, 3859 (1996).
40. P. A. Thiel and T. E. Madey, Surf. Sci. Rep. 7, 211 (1987).
41. H. N. Waltenberg and J. T. Yates, Jr., Chem. Rev. (Washington, D.C.) 95, 1589 (1995).
42. B. R. Lawn, J. Mater. Sci. 15, 1207 (1980).