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Ab initio Simulation of Vacancy Processes in Ni3Al

Published online by Cambridge University Press:  10 February 2011

H. Schweiger ,
E. Moroni ,
W. Wolf ,
W. Püischl ,
W. Pfeiler  and
R. Podloucky
H. Schweiger
Affiliation:
Center for Computational Materials Science & Department for Physical Chemistry, University of Vienna, Liechtensteinstrasse 22a/1/3, A-1090 Vienna, Austria, hannes@calvin.tssc.univie.ac.at
E. Moroni
Affiliation:
Center for Computational Materials Science & Department for Physical Chemistry, University of Vienna, Liechtensteinstrasse 22a/1/3, A-1090 Vienna, Austria, hannes@calvin.tssc.univie.ac.at
W. Wolf
Affiliation:
Molecular Simulations, Parc Club Orsay Université, 20. rue Jean Rostand, 91893 Orsay Cedex, France, walter@msi.fr
W. Püischl
Affiliation:
Department for Materials Physics, University of Vienna, Boltzmanngasse 5, A-1090 Vienna, Austria
W. Pfeiler
Affiliation:
Department for Materials Physics, University of Vienna, Boltzmanngasse 5, A-1090 Vienna, Austria
R. Podloucky
Affiliation:
Center for Computational Materials Science & Department for Physical Chemistry, University of Vienna, Liechtensteinstrasse 22a/1/3, A-1090 Vienna, Austria, hannes@calvin.tssc.univie.ac.at
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Abstract

Properties of point defects such as antisites and vacancies in Ni3A1 are studied by means of ab initio calculations for supercells. Temperature dependent quantitities such as defect formation energies are derived by means of a grandcanonical ensemble. Stimulated by experiments of residual resistivities suggesting an outstandingly large activation energy of 4.6 eV due to Al vacancies, several models for point like defects are treated in combination with calculated migration barriers for nearest neighbor jumps and also the six-jump model.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 552: Symposium KK – High-Temperature Ordered Intermetallic Alloys VIII , 1998 , KK5.15.1
Copyright
Copyright © Materials Research Society 1999

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References

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