基于Ab-initio计算的CALPHAD对Ce-In二元体系的热力学描述

IF 1.7 4区 材料科学 Q4 CHEMISTRY, PHYSICAL
Fatima-Ezzahra Kerkoubi, Fatima Zahra Chrifi Alaoui, Mohamed Idbenali, Meriam Boulgana, Nadia Namat, Abdellah Iddaoudi, Khadija Achgar, Mustaphe Ait Boukideur, Kamal Mahdouk, Najim Selhaoui
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引用次数: 0

摘要

本文主要研究二元铟铈(In-Ce)体系的热力学模型。进行了全面的文献综述,收集了相关的实验和理论数据。利用hot - calc软件,采用相图计算(CALPHAD)方法对该体系进行了优化的热力学描述。此外,利用Quantum ESPRESSO进行了从头计算,以估计金属间化合物的形成焓。所得到的热力学模型成功地再现了相图和关键的热力学性质,如混合焓、部分焓、活度和化合物生成焓。所得结果与现有资料吻合较好。然而,建议进一步的实验研究,以提高和验证模型的准确性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Thermodynamic Description of Ce-In Binary System by CALPHAD Supported by Ab-initio Calculations

Thermodynamic Description of Ce-In Binary System by CALPHAD Supported by Ab-initio Calculations

Thermodynamic Description of Ce-In Binary System by CALPHAD Supported by Ab-initio Calculations

This work focuses on the thermodynamic modeling of the binary indium-cerium (In-Ce) system. A thorough bibliographic review was conducted to gather relevant experimental and theoretical data. The CALPHAD (CALculation of PHAse Diagrams) approach was employed using Thermo-Calc software to develop an optimized thermodynamic description of the system. Additionally, ab initio calculations were performed with Quantum ESPRESSO to estimate the formation enthalpies of the intermetallic compounds. The resulting thermodynamic model successfully reproduces the phase diagram and key thermodynamic properties such as mixing enthalpies, partial enthalpies, activities, and compound formation enthalpies. The results are in good agreement with the available data. However, further experimental studies are recommended to improve and validate the accuracy of the model.

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来源期刊
Journal of Phase Equilibria and Diffusion
Journal of Phase Equilibria and Diffusion 工程技术-材料科学:综合
CiteScore
2.50
自引率
7.10%
发文量
70
审稿时长
1 months
期刊介绍: The most trusted journal for phase equilibria and thermodynamic research, ASM International''s Journal of Phase Equilibria and Diffusion features critical phase diagram evaluations on scientifically and industrially important alloy systems, authored by international experts. The Journal of Phase Equilibria and Diffusion is critically reviewed and contains basic and applied research results, a survey of current literature and other pertinent articles. The journal covers the significance of diagrams as well as new research techniques, equipment, data evaluation, nomenclature, presentation and other aspects of phase diagram preparation and use. Content includes information on phenomena such as kinetic control of equilibrium, coherency effects, impurity effects, and thermodynamic and crystallographic characteristics. The journal updates systems previously published in the Bulletin of Alloy Phase Diagrams as new data are discovered.
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