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Molecular Dynamics Simulation of a ∑ = 5 Aluminum Bicrystal

Published online by Cambridge University Press:  26 February 2011

Vance Campos  and
Pierre A. Deymier
Vance Campos
Affiliation:
University of Arizona, Dept. of Materials Science,Tucson,AZ 85721
Pierre A. Deymier
Affiliation:
University of Arizona, Dept. of Materials Science,Tucson,AZ 85721
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Abstract

A constant pressure molecular-dynamics technique is used to simulate aluminum bicrystals. The ion-ion pair potential is obtained from second order pseudopotential theory and is explicitly electron density dependent. The total cohesive energy of a metal also includes a structurally independent term which is electron density dependent. The density dependence of the total cohesive energy is carried through in the lagrangian equations of motion, so the dynamics of the simulation explicitly contains global density dependence. The simulation is at constant pressure and temperature. Temperatures up to the bulk melting point are explored in a ∑=5 symmetric tilt aluminum bicrystal.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 122: Symposium I – Interfacial Structure, Properties, and Design , 1988 , 125
Copyright
Copyright © Materials Research Society 1988

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References

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