Ab initio Simulation of Vacancy Processes in Ni3Al-Reference-Cited by-同舟云学术

Ab initio Simulation of Vacancy Processes in Ni3Al

Published:1998 Issue: Volume:552 Page:
ISSN:0272-9172
Container-title:MRS Proceedings
language:en
Short-container-title:MRS Proc.

Author:

Schweiger H.,Moroni E.,Wolf W.,Püischl W.,Pfeiler W.,Podloucky R.

Abstract

ABSTRACTProperties 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.

Publisher

Springer Science and Business Media LLC

Subject

General Engineering

Reference7 articles.

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2. Point defects and the binding energies of boron near defect sites in Ni3Al: A first-principles investigation

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4. Application of the embedded atom method to Ni3Al

5. Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

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