Thermodynamic assessment of the Sn-Sr system supported by first-principles calculations

被引：9
|
作者：
Zhao, Jingrui [1 ,2 ]
Du, Yong [1 ]
Zhang, Lijun [3 ]
Wang, Aijun [1 ]
Zhou, Liangcai [1 ]
Zhao, Dongdong [1 ]
Liang, Jianlie [4 ]
机构：
[1] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China
[2] Tech Univ Clausthal, Inst Met, D-38678 Clausthal Zellerfeld, Germany
[3] Ruhr Univ Bochum, Interdisciplinary Ctr Adv Mat Simulat, D-44801 Bochum, Germany
[4] Guangxi Univ Nationalities, Coll Phys & Elect Engn, Nanning 530006, Guangxi, Peoples R China
来源：
THERMOCHIMICA ACTA | 2012年 / 529卷
基金：
中国国家自然科学基金;
关键词：
Sn-Sr phase diagram; CALPHAD; First-principles calculation; Miedema model; Stoichiometric compound; PHASE-DIAGRAM; STRONTIUM; TIN; GE; ENTHALPIES; BA3PB5; PB; SI;
D O I：
10.1016/j.tca.2011.11.026
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
A hybrid approach of CALPHAD and first-principles calculations was employed to perform a thermodynamic modeling of the Sn-Sr system. The experimental phase diagram and thermodynamic data available in the literature were critically reviewed. The enthalpies of formation for the 6 stoichiometric compounds (i.e. Sr2Sn, Sr5Sn3, SrSn, Sr3Sn5, SrSn3 and SrSn4) at 0K were computed by means of first-principles calculations. These data were used as the experimental values in the optimization module PARROT in the subsequent CALPHAD assessment to provide thermodynamic parameters with sound physical meaning. A set of self-consistent thermodynamic parameters was finally obtained by considering reliable literature data and the first-principles computed results. Comprehensive comparisons between the calculated and measured quantities indicate that all the reliable experimental information can be satisfactorily accounted for by the present thermodynamic description. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码：74 / 79
页数：6
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