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Thermodynamic assessment of the Co-Ta system.
Calphad ( IF 2.4 ) Pub Date : 2019-01-01 , DOI: 10.1016/j.calphad.2018.12.002
Peisheng Wang 1 , Jörg Koßmann 2 , Ursula R Kattner 3 , Mauro Palumbo 2 , Thomas Hammerschmidt 2 , Gregory B Olson 1
Affiliation  

The Co-Ta system has been reviewed and the thermodynamic description was re-assessed in the present work. DFT (density functional theory) calculations considering spin polarization were performed to obtain the energies for all end-member configurations of the C14, C15, C36 and μ phases for the evaluation of the Gibbs energies of these phases. The phase diagram calculated with the present description agrees well with the experimental and theoretical data. Considering the DFT results was essential for giving a better description of the μ phase at lower temperatures.

中文翻译:

Co-Ta系统的热力学评估。

已审查了Co-Ta系统,并在当前工作中重新评估了热力学描述。进行了考虑自旋极化的DFT(密度泛函理论)计算,以获得C14,C15,C36和μ相的所有端部构型的能量,以评估这些相的吉布斯能量。通过本说明书计算出的相图与实验和理论数据非常吻合。考虑DFT结果对于更好地描述低温下的μ相至关重要。
更新日期:2019-11-01
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