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Self‐Consistent Study of Lattice Relaxation around a Magnesium Impurity in Aluminium
Author(s) -
Thiagarajan M.,
Iyakutti K.,
Palaniyandi E.
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.2221870241
Subject(s) - impurity , cluster (spacecraft) , lattice (music) , aluminium , magnesium , relaxation (psychology) , lattice constant , condensed matter physics , materials science , atomic physics , chemistry , physics , metallurgy , psychology , social psychology , organic chemistry , computer science , acoustics , diffraction , optics , programming language
Abstract The lattice relaxation around a Mg impurity in an Al cluster is studied self‐consistently, using the MSXα method. The atoms surrounding the Mg impurity in an Al cluster are allowed to relax to various extents and the correponding total energies of the cluster are computed. It is found that for a particular relaxed position, the cluster total energy is minimum. For the Mg impurity in Al, the corresponding relaxation is found to be 4% of the lattice constant.