The third-generation thermodynamic database that adopts the physics-based models over a wide temperature range is being developed in an attempt to increase the predictability and reliability of the CALPHAD (Calculation of Phase Diagrams) method. As a case study, this work used the new CALPHAD models to reoptimize Cr, Ni, and the Cr–Ni system. For pure elements, the Gibbs free energy of solid phases was described by a model considering various physical contributions, and the amorphous and liquid phases were described together by the two-state model. For Cr–Ni solution phases, thermodynamic modeling of the magnetic phase diagram was supported by ab initio calculations. This work demonstrated the way of performing thermodynamic assessment using the third-generation Gibbs free energy functions with the improved description of magnetic properties.

正在开发在较宽的温度范围内采用基于物理学的模型的第三代热力学数据库，以试图提高CALPHAD（相图计算）方法的可预测性和可靠性。作为案例研究，这项工作使用了新的CALPHAD模型来重新优化Cr，Ni和Cr-Ni系统。对于纯元素，固相的吉布斯自由能通过考虑各种物理作用的模型描述，而非晶相和液相通过二态模型描述。对于Cr-Ni固溶相，从头算就支持了磁性相图的热力学建模。计算。这项工作展示了使用第三代吉布斯自由能函数进行热力学评估的方法，并改进了磁性能的描述。