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Master Equations for the Concentrations of Atomic Defects in B2 Compounds
Author(s) -
Meyer B.,
Fähnle M.
Publication year - 2002
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 - 10.1002/1521-3951(200202)229:3<1139::aid-pssb1139>3.0.co;2-4
Subject(s) - master equation , statistical physics , grand canonical ensemble , physics , mathematics , mathematical physics , chemistry , quantum mechanics , statistics , quantum , monte carlo method
It is shown that the equations for the concentrations of atomic defects in B2 compounds obtained by the established grand‐canonical approach are equivalent to the master equations derived recently by Ren and Otsuka within the framework of the empirical nearest‐neighbour pair interaction model. Because the grand‐canonical approach is not bound to any specific calculational method for the determination of the defect energetics, these master equations are valid beyond the pair interaction model originally used for their derivation.