Journal of the Society of Materials Science, Japan
Online ISSN : 1880-7488
Print ISSN : 0514-5163
ISSN-L : 0514-5163
Translated Paper
Stability Analysis of FCC Crystal under Local Shear Deformation by Molecular Dynamics
English version of the paper published in “Journal of the Society of Materials Science, Japan, 60 (1) : 71-78 (2011)”
Hiroki USHIDAShigenobu OGATAHajime KIMIZUKA
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2011 Volume 60 Issue 10 Pages 943-949

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Abstract

We propose a framework that can be used to study the local thermodynamic stability of materials at finite temperatures, by reconstructing the free energy surface based on metadynamics, constrained molecular dynamics, and local atomic deformation tensor analysis methods. We apply the proposed framework to FCC embedded-atom Cu models and estimate the activation energies, volumes, and critical local deformation tensor for a stacking-fault nucleation event in a Cu single crystal.

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© 2011 by The Society of Materials Science, Japan
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