Tight-binding molecular dynamics simulation of uniaxial tensile strength of diamond

Molecular Simulation

Volumn 23, Issue 2, 1999, Pages 143-150

  Hashimoto, Tamotsu ^a  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

Ideal strength; Poisson contractions; Stress stretch relationships; Tight binding molecular dynamics simulation; Vacancy; 111 = 3 boundary

Indexed keywords

EID: 4544329804     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927029908022118     Document Type: Article

References (21)

1. Ansell, M. F. (1984). "Diamond cleavage", Chemistry in Britain, 20, 1017.
2. Field, J. E. and Freeman, C. J. (1981). "Strength and fracture properties of diamond", Philos. Mag. A, 43, 595.
3. Field, J. E., "Strength, fracture and erosion properties of diamond", In: The properties of natural and synthetic diamond, Edited by Field, J. E. (Academic, New York, 1992).
4. Macmillan, N. H. (1972). "Review: The theoretical strength of Solids", Journal of Materials Science, 7, 239.
5. Tyson, W. R. (1966). "Theoretical strength of perfect crystals", Philos. Mag., 14, 925.
6. Kelly, A., Tyson, W. R. and Cottrell, A. H. (1967). "Ductile and brittle crystals", Philos. Mag., 15, 567.
7. Orowan, E. (1949). "Fracture and strength of solids", Rep. Prog. Phys., 12, 185.
8. Kelly, A. and Macmillan, M. H., In: Strong Solids 3rd edn. (Oxford University Press, New York, 1986).
9. Uemura, Y. (1994). "Atomistic model for the evaluation of the stability of diamond under uniaxial tensile force", Phys. Rev., B49, 6528.
10. Xu, C. H., Wang, C. Z., Chan, C. T. and Ho, K. M. (1992). "A transferable tight-binding potential for carbon", J. Phys.: Condens. Matter, 4, 6047.
11. Wang, C. Z. and Ho, K. M. (1997). "Material simulations with tight-binding molecular dynamics", Journal of Phase Equilibria, 18, 516.
12. Parrinello, M. and Rahman, A. (1981). "Polymorphic transitions in single crystals: A new molecular dynamics method", J. Appl. Phys., 52, 7182.
13. Hashimoto, T., Sugawara, S. and Hiwatari, Y. (1997). "Structural transformation of ice at normal and high pressures via molecular dynamics simulations", J. Phys. Chem., B101, 6293.
14. Focher, P., Chiarotti, G. L., Bernasconi, M., Tosatti, E. and Parrinello, M. (1994). "Structural phase transformation via first-principles simulation", Europhys. Lett., 26, 345.
15. Bernasconi, M., Chiarotti, G. L., Focher, P., Scandolo, S., Tosatti, E. and Parrinello, M. (1995). "First-principle-constant pressure molecular dynamics", J. Phys. Chem. Solids, 56, 501.
16. Scandolo, S., Chiarotti, G. L. and Tosatti, E. (1996). "Stability of diamond at megabar pressures", Phys. Stat. Sol. (b), 198, 447.
17. Kohyama, M., Ichinose, H., Ishida, Y. and Nakanose, M. (1994). "Energies and atomic structures of grain boundaries in diamond: comparison with grain boundaries in silicon", Mat. Res. Soc. Symp. Proc., 339, 681.
18. van Gunsteren, W. F. and Berendsen, H. J. C. (1977). "Algorithms for macromolecular dynamics and constraint dynamics", Mole. Phys., 34, 1311.
19. Li, W. and Wang, T. (1999). "Elasticity, stability, and ideal strength of β-SiC in plane-wave-based ab initio calculations", Phys. Rev., B59, 3993.
20. Grimsditch, M. H. and Ramdas, A. K. (1975). "Brillouin scattering in diamond", Phys. Rev. B, 11, 3139.
21. Nye, J. F., Physical properties of crystals (Oxford University Press, London, 1964), Chap. 8.