Effect of intra- and intergranular hydride precipitation on phonon thermal transport behavior of zirconium: A molecular dynamics study

IF 3.2 2区工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Nuclear Materials Pub Date : 2025-09-12 DOI:10.1016/j.jnucmat.2025.156162

Sanjay Patil, Avinash Parashar

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Abstract

Hydride precipitation significantly influences the thermal properties of zirconium (Zr)-based components. In this study, non-equilibrium molecular dynamics simulations in conjunction with the Müller-Plathe algorithm were conducted to investigate the effects of hydride precipitates on thermal transport behaviour in Zr. The investigation addresses both intragranular and intergranular hydride precipitation, utilizing single-crystal and bicrystal Zr configurations, respectively. The phonon transport properties were characterized by temperature and kinetic energy profiles, Kapitza resistance, interfacial thermal conductance, partial density of states, and phonon participation ratio (PPR). The simulation results conclude that hydride precipitation acts as a phonon scattering center, impeding heat transport due to the mismatch in vibrational modes at the Zr-hydride interface. These effects were more pronounced at the high-energy grain boundary and with an increasing concentration of hydrogen in the hydride phases. Among the different hydride phases (γ, δ, and ε), the ε-hydride demonstrated the highest vibrational localization mode, as evidenced by its lower PPR values. The present study provides atomistic insights into phonon transport in Zr with hydride precipitation, which has important implications for improving thermal management in zirconium-based systems.

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晶内和晶间氢化物沉淀对锆声子热输运行为的影响：分子动力学研究

氢化物的析出对锆基组分的热性能有显著影响。在这项研究中，结合m ller- plathe算法进行了非平衡分子动力学模拟，以研究氢化物沉淀对Zr中热输运行为的影响。本研究分别利用单晶和双晶Zr结构研究了晶内和晶间氢化物的析出。通过温度和动能分布、Kapitza阻力、界面热导、态偏密度和声子参与比（PPR）表征了声子输运特性。模拟结果表明，氢化物沉淀作为声子散射中心，由于在zr -氢化物界面上振动模式的不匹配，阻碍了热传递。随着氢化物相中氢浓度的增加，这些效应在高能晶界处更为明显。在不同的氢化物相（γ、δ和ε）中，ε-氢化物表现出最高的振动局域模式，其PPR值较低。本研究提供了Zr中氢化物沉淀的声子输运的原子性见解，这对改善锆基体系的热管理具有重要意义。

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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.