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Fracture and Flow Via Nonequilibrium Molecular Dynamics

Published online by Cambridge University Press:  25 February 2011

W. G. Hoover,
G. De Lorenzi,
B. Moran,
J. A. Moriarty and
A. J. C. Ladd
W. G. Hoover
Affiliation:
University of California & Lawrence Livermore National Laboratory Livermore, California 94SSO U. S. A.
G. De Lorenzi
Affiliation:
University of California & Lawrence Livermore National Laboratory Livermore, California 94SSO U. S. A.
B. Moran
Affiliation:
University of California & Lawrence Livermore National Laboratory Livermore, California 94SSO U. S. A.
J. A. Moriarty
Affiliation:
University of California & Lawrence Livermore National Laboratory Livermore, California 94SSO U. S. A.
A. J. C. Ladd
Affiliation:
University of California & Lawrence Livermore National Laboratory Livermore, California 94SSO U. S. A.
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Abstract

The scope of molecular dynamics problems designed to simulate materials properties is described, focussing on the limits computation imposes on space and time scales, as well as the limits theoretical understanding imposes on our knowledge of interatomic forces. Five strategies for improving the efficiency of the simulations are described. Shock-induced solid-solid phase transformations are discussed to illustrate these ideas.

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References

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