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Home  >  Journal list  >  MATERIALS TRANSACTIONS  >  Vol.46  No.6 (2005)  >  pp.1112-1116

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First Principles Calculation of Defect Structure in Non-stoichiometric CoAl and CoTi

Masataka Mizuno1), Hideki Araki1) and Yasuharu Shirai1)
1) Science and Technology Center for Atoms, Molecules and Ions Control, Graduate School of Engineering, Osaka University

First-principles electronic structure calculations have been performed for defect structure in non-stoichiometric CoAl and CoTi. In order to determine the type of constitutional defects, the compositional dependence curves both of formation energies and of lattice parameters are obtained by the calculations employing supercells in various sizes. The defect formation energies are calculated with taking into account the compositional dependence of the chemical potential. The calculated results suggest that the Co vacancy is the dominant thermal-excitation defect even in the Co-rich side near the stoiciometry in CoTi.

vacancy, intermetallic compounds, constitutional defect, electronic structure

Received: December 27, 2004
Accepted: February 23, 2005 , Published online: October 18, 2005
Copyright (c) 2005 The Japan Institute of Metals



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