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

J Mater Sci Technol ›› 2010, Vol. 26 ›› Issue (4): 317-326.

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

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

1) School of Materials Science and Engineering, Central South University, Changsha 410083, China
2) Key Lab of Non-ferrous Metal Science and Engineering, Ministry of Education, Changsha 410081, China

Received:2009-04-03 Revised:2009-08-13 Online:2010-04-30 Published:2010-04-28
Contact: Hua ShanLiu
Supported by:
the National Natural Science Foundation of China (Grant No. 50671122)

Abstract

Abstract:

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.

Key words: First-principle, CALPHAD, Thermodynamic modeling

Y.J. Yang X.M. Tao W.J. Zhu Z.H. Long H.S. Liu Z.P. Jin. First-principles Calculation Assisted Thermodynamic Modeling of Ti-Co-Cu Ternary System[J]. J Mater Sci Technol, 2010, 26(4): 317-326.

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

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