3rd generation CALPHAD modelling of high-melting pure elements aided by ab initio calculations: case study on Mo

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2026-03-01 Epub Date: 2026-02-21 DOI:10.1016/j.calphad.2026.102927

L. Fenocchio , F. Larsson , L.-F. Zhu , Q. Chen , Z. He , G. Cacciamani , M. Selleby

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引用次数: 0

Abstract

A 3rd generation CALPHAD description for pure Mo is presented, with several approaches explored and the final optimized model parameters provided. The lattice stabilities of Mo are critically reviewed, and the inflection-detection method is recommended for their estimation. Ab initio data are employed to train a machine learning potential, which is then used to support the determination of the instability temperature and the modelling of the liquid phase. The thermodynamic properties of the various phases are successfully described, demonstrating an overall good agreement with the experimental data, even at low temperatures. The unique characteristics of Mo, including significant electronic and anharmonic contributions, are addressed during the modelling. The Equal Entropy Criterion (EEC) is adopted to avoid solid phase stabilization above the melting point. Each modelling choice is thoughtfully discussed and analysed, providing a comprehensive overview of the current best practice for 3rd generation CALPHAD modelling of pure high-melting elements like Mo.

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基于从头计算的第三代高熔点纯元素CALPHAD模型：Mo的案例研究

提出了纯Mo的第三代CALPHAD描述，探索了几种方法，并提供了最终优化的模型参数。对钼的晶格稳定性进行了评述，并推荐了拐点检测方法来估计其稳定性。从头算数据用于训练机器学习潜力，然后用于支持不稳定温度的确定和液相的建模。本文成功地描述了各种相的热力学性质，即使在低温下，也与实验数据总体上很好地吻合。Mo的独特特性，包括重要的电子和非谐波贡献，在建模过程中得到了解决。采用等熵准则（EEC）避免熔点以上固相稳定化。每个建模选择都经过深思熟虑的讨论和分析，为纯高熔点元素（如Mo）的第三代CALPHAD建模提供当前最佳实践的全面概述。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Calphad-computer Coupling of Phase Diagrams and Thermochemistry 化学-热力学

CiteScore

4.00

自引率

16.70%

发文量

审稿时长

2.5 months

期刊介绍： The design of industrial processes requires reliable thermodynamic data. CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) aims to promote computational thermodynamics through development of models to represent thermodynamic properties for various phases which permit prediction of properties of multicomponent systems from those of binary and ternary subsystems, critical assessment of data and their incorporation into self-consistent databases, development of software to optimize and derive thermodynamic parameters and the development and use of databanks for calculations to improve understanding of various industrial and technological processes. This work is disseminated through the CALPHAD journal and its annual conference.