Modified embedded-atom method interatomic potentials for the V-X (X= Cr, Fe) binary and CoCrFeNiTiV multinary alloys

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-09-27 DOI:10.1016/j.calphad.2024.102753

Ahmad Ostovari Moghaddam , Rahele Fereidonnejad , Dmitry Mikhailov , Mohammad Moaddeli , Evgeny Trofimov

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Abstract

Interatomic potentials based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) have been developed for Fe-V and Cr-V binary alloys. The structural, mechanical and thermodynamic properties of various stable and metastable phases in Fe-V and Cr-V binary systems were calculated by molecular dynamic (MD) simulation using the developed 2NN-MEAM potentials. A good consistency between the MD-calculated data and the experimental data or first-principles calculations was obtained. The potentials were further employed to predict several chemically complex intermetallic alloys (CCIAs) with stable B2 and L1₂ ordered structures in CoCrFeNiTiV system. Finally, this work pave the way to investigate the atomic scale physical metallurgy of V-containing and chemically complex intermetallic alloys and adjust their composition and microstructure to meet the specific requirements entailed in advanced applications.

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V-X（X= Cr，Fe）二元合金和 CoCrFeNiTiV 多元合金的修正嵌入原子法原子间位势

针对铁-V 和铬-V 二元合金开发了基于第二近邻修正嵌入原子法（2NN-MEAM）的原子间位势。利用所开发的 2NN-MEAM 电位，通过分子动力学（MD）模拟计算了 Fe-V 和 Cr-V 二元合金体系中各种稳定相和蜕变相的结构、机械和热力学性质。MD 计算数据与实验数据或第一原理计算结果具有良好的一致性。该势垒还被进一步用于预测 CoCrFeNiTiV 体系中具有稳定 B2 和 L12 有序结构的几种化学复杂金属间合金（CCIAs）。最后，这项工作为研究含 V 和化学复杂金属间合金的原子尺度物理冶金学以及调整其成分和微观结构以满足先进应用的特定要求铺平了道路。

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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.