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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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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
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container_title Acta materialia
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creator Gumbsch, P
Schroll, R
Finnis, M W
description 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.
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title Energies of defects in ordered alloys: dislocation core energies in NiAl
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