Ab initio investigation of energetics and stability of vacancy clusters in the FCC high-entropy alloy FeCrCoNi

IF 2.8 2区工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Nuclear Materials Pub Date : 2025-03-10 DOI:10.1016/j.jnucmat.2025.155744

Binrong Luo , Xianli Ren , Xianyun Feng , Liuhai Gong , Guigui Peng

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Abstract

The energetics and stability of divacancy, trivacancy, and tetravacancy of the face-centered cubic (FCC) high entropy alloy (HEA) FeCrCoNi in random solid solutions have been investigated by first-principles calculations and ab initio molecular dynamics simulations. Both the formation energy and the binding energy of the vacancy clusters exhibit a broad and overlapping energy distribution. Unlike pure metals, the local lattice distortion induced by the vacancy defects is irregular, displaying both local volume expansion and contraction in our calculations. According to the results of ab initio molecular dynamics (AIMD) simulations, the examined alloy has a higher probability of defect cluster dissociation compared to pure Ni. The tetravacancies decompose into two smaller vacancy defects of (divacancy+divacancy) in the HEA and (monovacancy+trivacancy) in Ni, respectively. Such characteristics for the small vacancy cluster in the HEA are anticipated to significantly influence aggregation, diffusion, and dissociation in the microstructural evolution of defects under irradiation.

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FCC高熵合金FeCrCoNi中空位团簇热力学和稳定性的从头算研究

采用第一性原理计算和从头算分子动力学模拟研究了面心立方（FCC）高熵合金（HEA） FeCrCoNi在随机固溶体中的空位、三空位和四空位的能量学和稳定性。空位团簇的形成能和结合能均表现出较宽的重叠能量分布。与纯金属不同，空位缺陷引起的局部晶格畸变是不规则的，在我们的计算中显示局部体积膨胀和收缩。从头算分子动力学（AIMD）模拟结果表明，与纯Ni相比，所检测的合金具有更高的缺陷簇解离概率。四空位在HEA中分解为（空位+空位），在Ni中分解为（单空位+三空位）两个更小的空位缺陷。预计HEA中小空位团簇的这些特征将显著影响辐照下缺陷微观结构演变中的聚集、扩散和解离。

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

Journal of Nuclear Materials 工程技术-材料科学：综合

CiteScore

5.70

自引率

25.80%

发文量

601

审稿时长

63 days

期刊介绍： The Journal of Nuclear Materials publishes high quality papers in materials research for nuclear applications, primarily fission reactors, fusion reactors, and similar environments including radiation areas of charged particle accelerators. Both original research and critical review papers covering experimental, theoretical, and computational aspects of either fundamental or applied nature are welcome. The breadth of the field is such that a wide range of processes and properties in the field of materials science and engineering is of interest to the readership, spanning atom-scale processes, microstructures, thermodynamics, mechanical properties, physical properties, and corrosion, for example. Topics covered by JNM Fission reactor materials, including fuels, cladding, core structures, pressure vessels, coolant interactions with materials, moderator and control components, fission product behavior. Materials aspects of the entire fuel cycle. Materials aspects of the actinides and their compounds. Performance of nuclear waste materials; materials aspects of the immobilization of wastes. Fusion reactor materials, including first walls, blankets, insulators and magnets. Neutron and charged particle radiation effects in materials, including defects, transmutations, microstructures, phase changes and macroscopic properties. Interaction of plasmas, ion beams, electron beams and electromagnetic radiation with materials relevant to nuclear systems.