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Nonlinear Molecular Dynamics and Monte Carlo Simulations of Crystals at Constant Temperature and Tensorial Pressure

Published online by Cambridge University Press:  01 January 1992

J.V. Lill
J.V. Lill*
Affiliation:
Naval Research Laboratory Complex Systems Theory Branch, Code 6692 Washington, DC 20375 - 5345
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Abstract

Complimentary molecular dynamics and Metropolis Monte Carlo algorithms for the atomistic simulation of crystals at constant temperature and homogeneous tensorial pressure are summarized. The novel aspect of computational physics which unites these methods is the extension of the virial theorem to nonlinear elastic media. This guarantees the dynamical balance between the internal pressure, as determined by the interatomic potential, and effective external pressure, as determined by the applied laboratory pressure, and includes the elastic response of the material. Numerical examples are presented.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 597
Copyright
Copyright © Materials Research Society 1993

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References

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