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Elasticity, Thermal Properties, and Molecular Dynamics Using Non-Empirical Tight-Binding

Published online by Cambridge University Press:  10 February 2011

Ronald E. Cohen,
Lars Stixrude and
Evgeny Wasserman
Ronald E. Cohen
Affiliation:
Carnegie Institution of Washington, 5251 Broad Branch Rd., N.W., Washington, DC 20015
Lars Stixrude
Affiliation:
University of Michigan, Ann Arbor, MI
Evgeny Wasserman
Affiliation:
Battelle, Pacific Northwest National Laboratory, Richland, WA
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Abstract

We have further developed and applied a new non-empirical tight-binding total energy model to properties of Si, Xe, and Fe at high pressures. We have studied elasticity of various phases of each of these, demonstrating that the new model is applicable to a wide range of materials, including semiconductors, rare gases, and transition metals. We have used the particle-in-a-cell method to study the thermal equation of state of hep Fe and find excellent agreement with the shock equation of state. A molecular dynamics code has been developed based on this method, and we have studied the properties of Fe liquid at high pressures.

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References

REFERENCES

1. Cohen, R.E., Mehl, M.J., and Papaconstantopoulos, D.A., Phys. Rev. B, 50, p. 14694 (1994).Google Scholar
2. Cohen, R.E., Stixrude, L., and Wasserman, E., Phys. Rev. B, 56, p. 8575 (1997).Google Scholar
3. Singh, D.J., Planewaves, Pseudopotentials, and the LAPW Method, pp. 115, Kluwer Academic Publishers, Boston, 1994.Google Scholar
4. Gordon, R.G. and Kim, Y.S., J. Chem. Phys., 56, p. 3122 (1972).Google Scholar
5. Mercer, J.L. Jr, and Chou, M.Y., Phys. Rev. B, 49, p. 8506 (1994).Google Scholar
7. Cohen, R.E., Stixrude, L., and Wasserman, E., http://granite.ciw.edu/~cohen/research/elastic_tb/sktab.htm.Google Scholar
8. Polian, A., In: Frontiers of High-Pressure Research, Eds: Hochheimer, H. D. and Etters, R.D., pp. 181–192, Plenum Press, New York, 1991.Google Scholar
9. Perdew, J.P. et al., Phys. Rev. B, 46, p. 6671 (1992).Google Scholar
10. Stixrude, L., Cohen, R.E., and Singh, D., Phys. Rev. B, 50, p. 6442 (1994).Google Scholar
11. Zhong, W., Overney, G., and Tomanek, D., Phys. Rev. B, 47, p. 95 (1993).Google Scholar
12. Steinle-Neumann, G., Stixrude, L., and Cohen, R.E., [abs] EOS Trans. Am. Geophys. Union, in press, (1997).Google Scholar
13. Wasserman, E., Stixrude, L., and Cohen, R.E., Phys. Rev. B, 53, p. 8296 (1996).Google Scholar
14. Brown, J.M. and McQueen, R.G., J. Geophys. Res., J. Geophys. Res. B, 91, p. 7485 (1986).Google Scholar
15. Stixrude, L., Wasserman, E., and Cohen, R.E., [abs] Bulletin American Physical Society, 42, p. 90(1997).Google Scholar