Ab Initio Study of Vacancies in Metals and Compounds
The results of ab initio calculations of the vacancy formation energies in all the transition and noble metals are presented. We also report on the formation energies of native point defects in the NiAl intermetallic compound. The calculations are performed within the locally self-consistent Green’s function method and include multipole electrostatic corrections to the atomic sphere approximation. The results are in excellent agreement with experiment and existing full-potential calculations. We also perform a qualitative analysis of constitutional and thermal defects in NiAl within the Wagner-Schottky model of a lattice gas of non-interacting defects.
KeywordsPoint Defect Formation Energy Vacancy Formation Energy Defect Formation Energy Thermal Disorder
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