Embedded atom method calculations of vibrational thermodynamic properties of ordered and disordered Ni3Al

被引：13

作者：

Althoff, JD

Morgan, D

de Fontaine, D

Asta, MD

Foiles, SM

Johnson, DD

机构：

[1] Univ Calif Berkeley, Dept Mat Sci, Berkeley, CA 94720 USA

[2] Sandia Natl Labs, Livermore, CA USA

来源：

COMPUTATIONAL MATERIALS SCIENCE | 1998年 / 10卷 / 1-4期

关键词：

vibrational energy; Ni3Al; embedded atom method;

D O I：

10.1016/S0927-0256(97)00110-9

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Recent work had suggested that vibrational effects can play a significant role in determining alloy phase equilibria. In order to better understand these effects, we investigate the vibrational properties of disordered and ordered Ni3Al using the embedded atom method and calculate vibrational thermodynamic quantities within the quasi-harmonic approximation. The vibrational entropy is found to be strongly dependent on volume. For fully relaxed structures the dependence on lattice decoration of the vibrational entropy is compared to that suggested by recent experimental results. Copyright (C) 1998 Elsevier Science B.V.

引用

页码：411 / 415

页数：5

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