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

Doris Vogtenhuber (Corresponding author), Jana Houserova, Walter Wolf, Raimund Podloucky, Wolfgang Pfeiler, Wolfgang Püschl

Publications: Contribution to journalMeeting abstract/Conference paper

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. © 2005 Materials Research Society.
Original languageEnglish
Article numberS5.28
Pages (from-to)541-546
Number of pages6
JournalMaterials Research Society Symposium Proceedings
Volume842
DOIs
Publication statusPublished - 2005
Event2004 MRS Fall Meeting - Boston, United States
Duration: 29 Nov 20041 Dec 2004

Austrian Fields of Science 2012

  • 1030 Physics, Astronomy

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