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

被引：25

作者：

CLERI, F

MAZZONE, G

ROSATO, V

机构：

[1] Ente Nazionale per le Nuove Tecnologie, l'Energia e l'Ambiente, Divisione Scienza dei Materiali, Centro Ricerche Energia Casaccia, 00100 Roma A.D.

来源：

PHYSICAL REVIEW B | 1993年 / 47卷 / 21期

关键词：

D O I：

10.1103/PhysRevB.47.14541

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

.The order-disorder transition in Cu3Au has been investigated using a combined molecular-dynamics and cluster-variation-method approach. These techniques allow an accurate estimate of, respectively, the configuration-dependent enthalpy and the configurational entropy. Vibrational entropy has also been included in the calculations. The transition temperature is accurately reproduced. The behavior of long-range and short-range order parameters is consistent with the hypothesis that the disordering process occurs via the creation of out-of-step domains.

引用

页码：14541 / 14544

页数：4

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