Diffusion coefficients calculations of 110mAg in ZrC at very high temperature using machine-learning interatomic potential

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

Journal of Nuclear Materials Pub Date : 2024-11-23 DOI:10.1016/j.jnucmat.2024.155532

Jae Joon Kim , Eung-Seon Kim , Hyun Woo Seong , Ho Jin Ryu

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引用次数: 0

Abstract

The ternary machine-learning interatomic potential for a Zr–C–Ag system was developed using first-principles calculations, moment tensor potential, and molecular dynamics simulations to calculate the diffusion coefficient of Ag in ZrC. The developed potential was utilized to investigate the vacancy formation energy, Ag substitutional energy, binding energy between Ag and vacancy, Ag interstitial energy, migration energy of Ag to an adjacent C vacancy in ZrC, and thermal expansion of ZrC. The results conformed to previously reported experimental and computational results, thereby validating the accuracy of the developed potential. The diffusion coefficients of Ag in ZrC_0.94 and ZrC_0.97 in the temperature range of 2800–3200 K were calculated using molecular dynamics simulations with the developed machine-learning interatomic potential. These calculation results can aid the safety analysis of radioactive ^110mAg release in nuclear thermal propulsion reactors.

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利用机器学习原子间势计算110mAg在ZrC中的高温扩散系数

利用第一性原理计算、矩张量势和分子动力学模拟，建立了Zr-C-Ag体系的三元机器学习原子间势，计算了Ag在ZrC中的扩散系数。利用开发电位研究了空位形成能、Ag取代能、Ag与空位之间的结合能、Ag间隙能、Ag向ZrC中相邻C空位的迁移能以及ZrC的热膨胀。结果与先前报道的实验和计算结果一致，从而验证了开发电位的准确性。利用分子动力学模拟计算了在2800 ~ 3200 K温度范围内，Ag在ZrC0.94和ZrC0.97中的扩散系数。计算结果可为核动力推进反应堆110mAg放射性释放的安全性分析提供参考。

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.