First-principles Calculation Assisted Thermodynamic Modeling of Ti-Co-Cu Ternary System

作     者：Y.J. Yang X.M. Tao W.J. Zhu Z.H. Long H.S. Liu Z.P. Jin 

作者机构：School of Materials Science and Engineering Central South University Changsha 410083 China Key Lab of Non-ferrous Metal Science and Engineering Ministry of Education Changsha 410081 China 

出 版 物：《Journal of Materials Science & Technology》 (材料科学技术（英文版）)

年 卷 期：2010年第26卷第4期

页      面：317-326页

核心收录：

学科分类：081704[工学-应用化学] 0808[工学-电气工程] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：financially supported by the National Natural Science Foundation of China (Grant No. 50671122) 

主　　题：First-principle CALPHAD Thermodynamic modeling 

摘      要：Thermodynamic assessment of Ti-Co-Cu ternary system has been carried out by combining first-principle calculation and CALPHAD method. Firstly, formation enthalpies of stable and hypothesized compounds were calculated by first-principles method. Then, based on reported experimental information, a thermodynamic description of the Ti-Co-Cu ternary system was performed. Solution phases were treated as substitutional solutions of which excess Gibbs energies were formulated by Redlich-Kister polynomial, and the intermediate phases were described with sublattice models. All measured isothermal sections were reasonably reproduced. In addition, liquidus projection of this ternary system was further calculated, which may be useful for relevant materials processing.