First-principles computation of the vibrational entropy of ordered and disordered Ni3Al

被引：106

作者：

van de Walle, A ^{[1
]}

Ceder, G

Waghmare, UV

机构：

[1] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

[2] Harvard Univ, Dept Phys, Cambridge, MA 02138 USA

来源：

PHYSICAL REVIEW LETTERS | 1998年 / 80卷 / 22期

关键词：

D O I：

10.1103/PhysRevLett.80.4911

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

There is increasing evidence that vibrational entropy may significantly contribute to the entropy difference between the ordered and the disordered states of a compound. Through first-principles calculations, we investigate the magnitude of this vibrational entropy difference in Ni3Al, a compound where this effect is believed to be especially large. We find the vibrational entropy difference to be essentially zero and temperature independent.

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页码：4911 / 4914

页数：4

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