Statistical study of displacement cascades in Ni and FeNiCr alloys: Understanding the influence of potential and composition on primary damage modeling

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

Journal of Nuclear Materials Pub Date : 2025-04-14 DOI:10.1016/j.jnucmat.2025.155832

Adithya Nair , Charlotte S. Becquart , Christophe Domain , Andrée De Backer

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Abstract

This work investigates the interaction between high-energy particles and metals, focusing on the primary irradiation damage through extensive molecular dynamics simulations. The cascades are simulated using empirical interatomic potentials and cover an extensive range of energies (above and below the sub cascade threshold), ranging from 0.5 keV to 120 keV. These potentials are characterized using properties associated with point defects, surface energy, stacking fault energy, threshold displacement energy, and Quasi-Static Drag (QSD). The data obtained from the simulations are analyzed using specific descriptors, which helps improve our understanding of the primary damage.

A database containing approximately 15,000 displacements cascades in both nickel (Ni) and the FeNiCr alloy has been generated by molecular dynamics. To assess these extensive datasets, a variety of statistical methodologies, including MANOVA, ANOVA, k means and correlation matrices, were employed. Utilizing these analytical tools and statistical descriptors, the study investigated the influences of potentials and compositions on defect production in both nickel (with 3 different Ni potentials) and 5 different FeNiCr compositions. A comparative analysis between the outcomes of potential and alloy analyses was conducted to determine the predominant effect.

Potentials exhibit varied effects, particularly post-fragmentation energy, influencing cascade fragmentation and mono defects. Alloy compositions showcase differing defect production patterns, with Ni generating more defects, while alloys produce an elevated number of mono-interstitials and interstitial clusters. Notably, the study highlights the impact of the Ni fragmentation energy, identifying differing effects below and above this threshold, with a pronounced influence on interstitials.

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Ni和FeNiCr合金中位移级联的统计研究：了解电位和成分对初级损伤建模的影响

本研究通过广泛的分子动力学模拟研究了高能粒子与金属之间的相互作用，重点研究了初级辐照损伤。级联使用经验原子间电位进行模拟，并覆盖了广泛的能量范围（高于和低于亚级联阈值），范围从0.5 keV到120 keV。这些势的特征与点缺陷、表面能、层错能、阈值位移能和准静态阻力（QSD）有关。利用特定的描述符对模拟得到的数据进行分析，有助于提高我们对初级损伤的理解。通过分子动力学方法生成了一个包含镍（Ni）和FeNiCr合金中约15,000个位移级联的数据库。为了评估这些广泛的数据集，采用了各种统计方法，包括方差分析、方差分析、k均值和相关矩阵。利用这些分析工具和统计描述符，研究了镍（3种不同的Ni电位）和5种不同的FeNiCr成分对缺陷产生的影响。对电位分析和合金分析的结果进行了比较分析，以确定优势效应。电位表现出不同的效应，特别是破碎后能量，影响级联破碎和单一缺陷。合金成分显示出不同的缺陷产生模式，Ni产生更多的缺陷，而合金产生更多的单间隙和间隙团簇。值得注意的是，该研究强调了Ni破碎能的影响，确定了低于和高于该阈值的不同影响，对间隙有明显的影响。

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.