Thermodynamic assessment of the Cd-X (X= Sr, Ti, B, V) systems

被引：5

作者：

Zhang, Cong ^{[1
]}

Cheng, Kaiming ^{[1
]}

Wang, Weiwei ^{[1
]}

Li, Xi ^{[1
]}

Hu, Biao ^{[1
]}

Liu, Shuhong ^{[1
]}

Du, Yong ^{[1
,2
]}

机构：

[1] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China

[2] Cent S Univ, Sino German Cooperat Grp Microstruct al Alloys, Changsha 410083, Hunan, Peoples R China

来源：

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2013年 / 42卷

基金：

中国国家自然科学基金;

关键词：

Cd-X; (X=; Sr; Ti; B; V); Phase diagram; CALPHAD; First-principles calculations; GENERALIZED GRADIENT APPROXIMATION; BRILLOUIN-ZONE INTEGRATIONS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; ALLOYS; AL; SI; METALS; CU; CADMIUM;

D O I：

10.1016/j.calphad.2013.06.005

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

The Cd-X (X= Sr, Ti, B, V) systems have been critically reviewed and modeled by means of the CALPHAD approach. The eight compounds, SrCd11, SrCd6, Sr13Cd58, SrCd2, SrCd, Sr5Cd3, TiCd and Ti2Cd, were treated as stoichiometric phases. By means of first-principles calculations, the enthalpies of formation at 0 K for the SrCd11, SrCd2, SrCd and Sr5Cd3 have been computed to be -13892.5, -33985.2, -32280.5 and -24195A J/mol-atoms, respectively, with the desire to assist the thermodynamic modeling. Gas phase was treated as an ideal gas mixture of species V, B, B-2 and Cd. A set of self-consistent thermodynamic parameters was finally obtained for each of these binary systems. Comparisons between the calculated and measured phase diagrams as well as thermodynamic properties showed that most of the experimental information can be satisfactorily accounted for by the present thermodynamic descriptions. (C) 2013 Elsevier Ltd. All rights reserved.

引用

页码：6 / 12

页数：7

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