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Ab initio calculation of point defect energies and atom migration profiles in varying surroundings in L12-ordered intermetallic compounds

Published online by Cambridge University Press:  26 February 2011

Doris Vogtenhuber ,
Jana Houserova ,
Walter Wolf ,
Raimund Podloucky ,
Wolfgang Pfeiler  and
Wolfgang Püschl
Doris Vogtenhuber
Affiliation:
Institut für Materialphysik, University of Vienna, Strudlhofgasse 4, A-1090 Vienna, Austria
Jana Houserova
Affiliation:
Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Zizkova 22, CZ-616 62 Brno, Czech Republic
Walter Wolf
Affiliation:
Materials Design s.a.r.l., 44 av. F.-A. Bartholdy, F-72000 Le Mans, France
Raimund Podloucky
Affiliation:
Institut für Physikalische Chemie, University of Vienna, Liechtensteinstrasse 22a, A-1090 Vienna, Austria
Wolfgang Pfeiler
Affiliation:
Institut für Materialphysik, University of Vienna, Strudlhofgasse 4, A-1090 Vienna, Austria
Wolfgang Püschl
Affiliation:
Institut für Materialphysik, University of Vienna, Strudlhofgasse 4, A-1090 Vienna, Austria
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Abstract

Formation energies of antisite defects and vacancies were derived for the L12-ordered intermetallics Ni3Al, Ni3Ga, Pt3Ga, and Pt3In by a supercell ab initio approach. A thermodynamic treatment of point-like defects was then used for the calculation of temperature-dependent defect properties. Energy profiles for atom jumps in Ni3Al in systematically varied atomic neighborhoods were calculated by statically displacing the jumping atom or by using a nudged elastic band method. It is discussed how a kinetic Monte-Carlo model can be modified so that the jump barrier height reflects the strongest neighborhood influences.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 842: Symposium S – Integrative and Interdisciplinary Aspects of Intermetallics , 2004 , S5.28
Copyright
Copyright © Materials Research Society 2005

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References

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