Premium
Computer simulation of local atomic displacements in alloys. Application to Guinier–Preston zones in Al–Cu
Author(s) -
Kyobu J.,
Murata Y.,
Morinaga M.
Publication year - 1994
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889894003389
Subject(s) - alloy , materials science , cubic crystal system , short range order , computer program , crystallography , face (sociological concept) , chemistry , computer science , metallurgy , operating system , social science , sociology
A new computer program has been developed for the simulation of local atomic displacements in alloys with face‐centered‐cubic and body‐centered‐cubic lattices. The combined use of this program with the Gehlen–Cohen program for the simulation of chemical short‐range order completely describes atomic fluctuations in alloys. The method has been applied to the structural simulation of Guinier–Preston (GP) zones in an Al–Cu alloy, using the experimental data of Matsubara & Cohen [ Acta Metall. (1985), 33 , 1945–1955]. Characteristic displacements of atoms have been observed around the GP zones and new structural models including local displacements have been proposed for a single‐layer zone and several multilayer zones.