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The migration of vacancies in aluminium
Author(s) -
Harrison E. A.,
Wilkes P.
Publication year - 1973
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.2220590210
Subject(s) - relaxation (psychology) , vacancy defect , pseudopotential , aluminium , saddle point , saddle , kinetic energy , path (computing) , point (geometry) , statistical physics , crystallographic defect , materials science , condensed matter physics , physics , classical mechanics , mathematics , geometry , computer science , metallurgy , mathematical optimization , psychology , social psychology , programming language
A migrating vacancy has been simulated using the pair potential for aluminium derived from the pseudopotential of Heine and Animalu. In view of the continued use elsewhere of a kinetic criterion for truncating the structural relaxation, the method of relaxation is discussed and the case for the correct procedure clarified. It is pointed out that calculations of the barrier height which perform relaxation after placing the defect at the mid‐point of its path can be seriously in error. To avoid this it is essential to carry out a quasi‐dynamic relaxation, progressively moving the defect from the initial site to the energy saddle.