In the present work, the thermodynamic description of the Ti–Al–Zr ternary system was assessed by taking into account the ab initio data on the formation enthalpies of end-members of the intermetallic compounds, combined with the available experimental phase equilibria information in literature. The developed thermodynamic description of Ti–Al–Zr system allows to reasonably represent the experimental phase relations, and particularly to describe the solubility of third element in the binary intermetallic compounds well. Upon the newly developed thermodynamic description, the atomic mobility parameters of the bcc_A2 phase for the Al–Zr binary and Ti–Al–Zr ternary were synergistically assessed to fit the experimental diffusion data in literature. The developed atomic mobility enables to reliably derive all types of reportedly diffusion coefficients in literature. The comprehensive comparison made between the model-predicted and diffusion experiments with emphasis on composition profiles and diffusion paths confirms the reliability of the atomic mobility developed in this work.

在目前的工作中，通过考虑金属间化合物末端成员形成焓的从头算数据，并结合文献中可获得的实验相平衡信息，对Ti-Al-Zr三元系统的热力学描述进行了评估。 。开发的Ti-Al-Zr体系热力学描述可以合理地表示实验相关系，特别是很好地描述了第三元素在二元金属互化物中的溶解度。根据最新开发的热力学描述，协同评估了Al–Zr二元和Ti–Al–Zr三元的bcc_A2相的原子迁移率参数，以适应文献中的实验扩散数据。发达的原子迁移率使得能够可靠地推导文献中报道的所有类型的扩散系数。在模型预测和扩散实验之间进行的全面比较，重点是成分分布和扩散路径，证实了这项工作中开发的原子迁移率的可靠性。