Fe-V和Ni-V二元体系热力学优化  

Thermodynamic Optimization of Fe-V and Ni-V Binary Systems

作　　者：刘璇 潘勤 郑伟森[1] 鲁晓刚[1,2] LIU Xuan;PAN Qin;ZHENG Weisen;LU Xiaogang(School of Materials Science and Engineering,Shanghai University,Shanghai 200444,China;Materials Genome Institute,Shanghai University,Shanghai 200444,China)

机构地区：[1]上海大学材料科学与工程学院,上海200444 [2]上海大学材料基因组工程研究院,上海200444

出　　处：《上海金属》2024年第5期71-80,94,共11页Shanghai Metals

基　　金：国家自然科学基金(51901124)。

摘　　要：采用CALPHAD(calculation of phase diagram)方法对Fe-V和Ni-V二元系进行了热力学优化,并结合第一性原理计算,利用(A,B)_(10)(A,B)_(4)(A,B)_(16)三亚点阵模型描述σ相,首次成功地描述了σ相的占位分数。使用优化的模型参数不仅可以描述Fe-V和Ni-V系热化学性质,而且可以很好地重现Fe-V和Ni-V系的相平衡关系,为高熵合金多组元热力学数据库的建立奠定基础。Thermodynamic optimization of the Fe-V and Ni-V binary systems was carried out by means of the CALPHAD(calculation of phase diagram)method,and combined with the first principles calculations,the(A,B)_(10)(A,B)_(4)(A,B)_(16)three-sublattice model was adopted to describe theσphase,the site occupancy of theσphase was successfully described for the first time.The optimized model parameters could not only describe the thermochemical properties,but also effectively reproduce the phase equilibrium relationship in the Fe-V and Ni-V systems,laying the foundation for the establishment of a multi-component thermodynamic database for high entropy alloys.

关 键 词：Fe-V Ni-V 计算热力学 CALPHAD方法 第一性原理计算 

分 类 号：TG132.2[一般工业技术—材料科学与工程]