Thermodynamics of the Ce γ-α transition:: Density-functional study

被引：95

作者：

Wang, Y. ^{[1
]}

Hector, L. G., Jr. ^{[2
]}

Zhang, H. ^{[1
]}

Shang, S. L. ^{[1
]}

Chen, L. Q. ^{[1
]}

Liu, Z. K. ^{[1
]}

机构：

[1] Penn State Univ, University Pk, PA 16802 USA

[2] GM R&D Ctr, Warren, MI 48090 USA

来源：

PHYSICAL REVIEW B | 2008年 / 78卷 / 10期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1103/PhysRevB.78.104113

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We investigate the Cerium gamma-alpha isostructural phase transition by explicitly incorporating finite temperature mixing of the Ce nonmagnetic and magnetic states. Unique to our approach is the calculation of vibrational properties from phonon theory. The critical behavior of the transition is shown to be controlled by the configurational mixing entropy between the magnetic and nonmagnetic states. Our theoretical framework leads to accurate predictions of the critical point and equation of state associated with the Ce gamma-alpha phase transition.

引用

页数：9

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