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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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.