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The Formulation of the Formation Energy of a Vacancy as an Alloy Problem
Author(s) -
Tanigawa S.,
Doyama M.
Publication year - 1976
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220730218
Subject(s) - vacancy defect , valency , alloy , atom (system on chip) , volume (thermodynamics) , zero (linguistics) , thermodynamics , pseudopotential , condensed matter physics , materials science , chemistry , physics , metallurgy , philosophy , linguistics , computer science , embedded system
The formation energy of a vacancy E f vis studied as an alloy problem. For this purpose, the pseudopotential formalism for binary random substitutional alloys of simple metals is developed and the expression of the total energy of such alloys is given. In the present approach, a vacancy is taken as a solute atom which has the valency of zero and an atomic volume equal to the formation volume of a vacancy. It was found that (a) the expression derived for E f vis the same as that of Harrison's approach, in which the formation volume was assumed to be zero, (b) E f vcan be properly evaluated both by the constant volume and by the constant pressure cycle, and (c) E f vdoes not depend an the formation volume of a vacancy under equilibrium conditions at zero pressure. This seems to arise from the neglect of the lattice relaxation around a vacancy.