ORDER-DISORDER TRANSITION IN CU3AU - A COMBINED MOLECULAR-DYNAMICS AND CLUSTER-VARIATION-METHOD APPROACH

Authors
CLERI F MAZZONE G ROSATO V
Citation
F. Cleri et al., ORDER-DISORDER TRANSITION IN CU3AU - A COMBINED MOLECULAR-DYNAMICS AND CLUSTER-VARIATION-METHOD APPROACH, Physical review. B, Condensed matter, 47(21), 1993, pp. 14541-14544
Citations number
22
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
47
Issue
21
Year of publication
1993
Pages
14541 - 14544
Database
ISI
SICI code
0163-1829(1993)47:21<14541:OTIC-A>2.0.ZU;2-N
Abstract
.The order-disorder transition in Cu3Au has been investigated using a combined molecular-dynamics and cluster-variation-method approach. The se techniques allow an accurate estimate of, respectively, the configu ration-dependent enthalpy and the configurational entropy. Vibrational entropy has also been included in the calculations. The transition te mperature is accurately reproduced. The behavior of long-range and sho rt-range order parameters is consistent with the hypothesis that the d isordering process occurs via the creation of out-of-step domains.