Energies of defects in ordered alloys: dislocation core energies in NiAl

We present a new method for the calculation of the excess energies of line and planar defects in ordered alloys, which reconciles the macroscopic thermodynamic concept of a Gibbsian excess energy with the results of total energy calculations on the atomic scale. The method is applied here to the cal...

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Bibliographic Details
Published in:Acta materialia 1996-03, Vol.46 (3), p.919-926
Main Authors: Gumbsch, P, Schroll, R, Finnis, M W
Format: Article
Language:English
Online Access:Get full text
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Summary:We present a new method for the calculation of the excess energies of line and planar defects in ordered alloys, which reconciles the macroscopic thermodynamic concept of a Gibbsian excess energy with the results of total energy calculations on the atomic scale. The method is applied here to the calculation of dislocation line energies in NiAl using an embedded atom model. On the basis of our results we discuss the energetics of various dislocation dissociation reactions.
ISSN:1359-6454