MOLECULAR-DYNAMICS SIMULATION OF HIGH-PRESSURE PHASES OF CUCL AND CUBR

Authors
SEKKAL W AOURAG H CERTIER M
Citation
W. Sekkal et al., MOLECULAR-DYNAMICS SIMULATION OF HIGH-PRESSURE PHASES OF CUCL AND CUBR, Journal of physics and chemistry of solids, 59(8), 1998, pp. 1293-1301
Citations number
24
Categorie Soggetti
Physics, Condensed Matter",Chemistry
Journal title
Journal of physics and chemistry of solids → ACNP
ISSN journal
00223697
Volume
59
Issue
8
Year of publication
1998
Pages
1293 - 1301
Database
ISI
SICI code
0022-3697(1998)59:8<1293:MSOHPO>2.0.ZU;2-W
Abstract
The structural properties of copper halides in their zinc-blende, NaCl and intermediate structures have been calculated using a three-body e mpirical Tersoff potential coupled with a molecular dynamics simulatio n. This study predicts the presence of:cation disorder at elevated tem perature within the high pressure rocksalt structured phase of CuCl. ( C) 1998 Elsevier Science Ltd. All rights reserved.