The miscibility of copper halides using a three-body potential. I. CuClxBr1-x crystal

Authors
Sekkal, W Laref, A Zaoui, A Aourag, H Certier, M
Citation
W. Sekkal et al., The miscibility of copper halides using a three-body potential. I. CuClxBr1-x crystal, MOL SIMULAT, 23(2), 1999, pp. 127-142
Citations number
14
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
MOLECULAR SIMULATION
ISSN journal
08927022 → ACNP
Volume
23
Issue
2
Year of publication
1999
Pages
127 - 142
Database
ISI
SICI code
0892-7022(1999)23:2<127:TMOCHU>2.0.ZU;2-G
Abstract
Mixed CuClxBr1-x crystals are studied using a Tersoff potential. Structural and elastic properties of the solid solution are calculated and are in goo d agreement with experiments. Various thermodynamic quantities including th ermal expansion coefficient, heal capacity, and Gruneisen coefficient are a lso predicted.