Premium
Concentrations of Atomic Defects in B2Fe x Al 1− x . An Ab‐Initio Study
Author(s) -
Mayer J.,
Elsässer C.,
Fähnle M.
Publication year - 1995
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.2221910205
Subject(s) - pseudopotential , formalism (music) , ab initio , ab initio quantum chemistry methods , materials science , density functional theory , condensed matter physics , chemistry , thermodynamics , crystallography , physics , computational chemistry , quantum mechanics , molecule , art , musical , visual arts
The concentrations of various atomic defects are calculated within the framework of a grand canonical formalism for the ordered compound Fe x Al 1− x with B2 structure as functions of temperature and composition. The input parameters for the grand canonical formalism are determined by the ab‐initio mixed‐basis pseudopotential theory in local‐density approximation. It is shown that Fe x Al 1− x is neither a compound with pure antisite disorder nor a compound with pure triple‐defect disorder but that it exhibits a hybrid behaviour in which vacancies on the Fe sublattice and antisite atoms on both sublattices appear. The concentration of vacancies on the Al sublattice is negligibly small. The implications of this result for the modelling of diffusion mechanisms in Fe x Al 1− x are discussed.