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First-principles calculations and thermodynamic modeling of Cs-In system

被引：1
|
作者：
Lee, Sung Hoon [1 ]
Liu, Zi-Kui [1 ]
机构：
[1] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA
来源：
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2010年 / 34卷 / 01期
基金：
美国国家科学基金会;
关键词：
CALPHAD; Cs-In system; First-principles calculations; Thermodynamic calculation; CRYSTAL-STRUCTURE; ALKALI METALS; X-RAY; INITIO; ALLOYS; CESIUM; INDIUM;
D O I：
10.1016/j.calphad.2010.01.005
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
Thermodynamic description of the Cs-In system has been developed by the CALPHAD modeling combined with first-principles calculations. From first-principles calculations, the enthalpies of formation of CsIn(3) and Cs(2)In(3) are predicted to be 14.76 and 16.79 kJ/mol atom, respectively. With these enthalpies of formation and phase equilibrium data, Gibbs energy functions of individual phases in the Cs-In system have been evaluated. The calculated phase diagram of the Cs-In system is compared with the experimental one showing good agreement with each other. (C) 2010 Elsevier Ltd. All rights reserved.
引用
收藏
页码：134 / 137
页数：4
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