Thermodynamic modeling of the Mo–Pt system based on the NACEF approach

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-01-26 DOI:10.1016/j.calphad.2024.102665

J.-M. Fiorani , M. Siblani , J.-M. Joubert , C. Barreteau , J.-C. Crivello , N. David , M. Vilasi

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Abstract

The present work reports on a thermodynamic modeling of the Mo–Pt system using a combined first-principles/CALPHAD approach. First-Principles (FP) calculations are performed to obtain the enthalpies of formation for the four ordered phases of the system (A15, B19, D0₁₉ and MoPt₂) at 0 K. The liquid, bcc, fcc and hcp phases have been modeled as substitutional solutions where the excess term is in the form of the Redlich–Kister polynomial. The four ordered phases are modeled using the NACEF approach taking into account the three order-disorder transitions (B19/A3, D0₁₉/A3 and MoPt₂/A1). FP calculations, experimental phase equilibria and site occupancies data are used to evaluate the model parameters. The thermodynamic description of the Mo–Pt system obtained in this work agree well with all the available data with a limited number of parameters used.

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基于 NACEF 方法的钼-铂体系热力学建模

本研究报告采用第一原理/CALPHAD 组合方法对 Mo-Pt 系统进行了热力学建模。液相、bcc 相、fcc 相和 hcp 相被建模为过量项为 Redlich-Kister 多项式形式的置换溶液。四种有序相采用 NACEF 方法建模，并考虑了三种有序-无序转变（B19/A3、D019/A3 和 MoPt2/A1）。FP 计算、实验相平衡和位点占位数据用于评估模型参数。这项工作中获得的 Mo-Pt 体系热力学描述与所有可用数据非常吻合，而且使用的参数数量有限。

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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.