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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 501
Copyright
Copyright © Materials Research Society 1998

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References

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