嗜卤裂变产物和 NaF-BeF2 熔融混合物的密度与比热容微观结构相关性的启示

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

Journal of Nuclear Materials Pub Date : 2024-06-04 DOI:10.1016/j.jnucmat.2024.155201

Xuejiao Li, Rongrong Cui, Yulong Song, Yu Gong

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引用次数: 0

摘要

报告综合第一原理分子动力学（FPMD）模拟和差示扫描量热法（DSC）实验，对多种嗜卤裂变产物（MFn = RbF、SrF2、YF3 和 ZrF4）和熔融 NaF-BeF2 (FNaBe) 混合盐的理化性质进行了全面研究。研究从离子间距及其稳定性、配位数及其分布以及邻簇结构及其取向等方面探讨了产物类型对密度和比热容的影响机制。结论是熔融 FNaBe+MFn 的体积增大主要是由 Na-Na 和 M-F 相互作用引起的，而熔融 FNaBe+ZrF4 的最高比热容（cp）则与 Zr-F 键及其配位结构的稳定性密切相关。此外，通过元素定量分析辅助的 DSC 结果表明，YF3 的添加浓度与熔融 FNaBe+YF3 的 cp 在一定范围内呈正相关。

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Insights on the microstructural correlations of density and specific heat capacity for halophilic fission products and NaF-BeF2 molten mixtures

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Insights on the microstructural correlations of density and specific heat capacity for halophilic fission products and NaF-BeF2 molten mixtures

A comprehensive study by integrating first principles molecular dynamic (FPMD) simulations and differential scanning calorimetry (DSC) experiments on the physicochemical properties of multiple halophilic fission products (MF_n = RbF, SrF₂, YF₃, and ZrF₄) and molten NaF-BeF₂ (FNaBe) mixed salts is reported. The effect mechanism of product type on density and specific heat capacity has been discussed from the interionic distance and its stability, coordination number and its distribution, as well as the neighbor cluster structure and its orientation. It is concluded that volume increments of molten FNaBe+MF_n are primarily caused by Na-Na and M-F interactions, while the highest specific heat capacities (c_p) of molten FNaBe+ZrF₄ is closely related to the stability of Zr-F bonds and its coordination structures. Furthermore, the DSC results assisted by quantitative analysis of elements indicate that the additive concentration of YF₃ is positively correlated with c_p of molten FNaBe+YF₃ in a certain range.

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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.