Zr-X（X = Co、Fe、Ni）二元合金的第二近邻修正嵌入原子法原子间位势

IF 3.1 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science Pub Date : 2024-11-15 DOI:10.1016/j.commatsci.2024.113534

Ahmad Ostovari Moghaddam , Rahele Fereidonnejad , Mohammad Moaddeli , Dmitry Mikhailov , Andrey S. Vasenko , Evgeny Trofimov

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引用次数: 0

摘要

针对 Zr-X（X = Co、Fe、Ni）二元合金开发了第二近邻修正嵌入原子法（2NN-MEAM）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 Zr-Co、Zr-Fe 和 Zr-Ni 二元体系中各种稳定相和蜕变相的结构、机械和热力学性质。使用 2NN-MEAM 电位进行 MD 模拟得到的结果与实验数据或第一原理计算结果具有良好的一致性。该势垒可用于研究 Zr 基二元、多元和高熵合金的原子尺度物理冶金学，并调整其成分和微观结构，以满足恶劣环境下的特定要求。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Second nearest-neighbor modified embedded-atom method interatomic potentials for the Zr-X (X = Co, Fe, Ni) binary alloys

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Second nearest-neighbor modified embedded-atom method interatomic potentials for the Zr-X (X = Co, Fe, Ni) binary alloys

The second nearest-neighbor modified embedded-atom method (2NN-MEAM) interatomic potentials were developed for Zr-X (X = Co, Fe, Ni) binary alloys. The structural, mechanical and thermodynamic properties of various stable and metastable phases in Zr-Co, Zr-Fe and Zr-Ni binary systems were calculated by molecular dynamic (MD) simulation using the developed 2NN-MEAM potentials. The results obtained by MD simulation using the 2NN-MEAM potentials exhibited good consistency with the experimental data or first-principles calculations. The potentials can be utilized to investigate the atomic scale physical metallurgy of Zr-based binary, multinary and high entropy alloys and adjust their composition and microstructure to meet the specific requirements entailed in harsh environments.

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来源期刊

Computational Materials Science 工程技术-材料科学：综合

CiteScore

6.50

自引率

6.10%

发文量

665

审稿时长

26 days

期刊介绍： The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.