{"title":"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","authors":"Xuejiao Li, Rongrong Cui, Yulong Song, Yu Gong","doi":"10.1016/j.jnucmat.2024.155201","DOIUrl":null,"url":null,"abstract":"<div><p>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 (<em>M</em>F<em><sub>n</sub></em> = RbF, SrF<sub>2</sub>, YF<sub>3</sub>, and ZrF<sub>4</sub>) and molten NaF-BeF<sub>2</sub> (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+<em>M</em>F<em><sub>n</sub></em> are primarily caused by Na-Na and <em>M</em>-F interactions, while the highest specific heat capacities (<em>c</em><sub>p</sub>) of molten FNaBe+ZrF<sub>4</sub> 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 YF<sub>3</sub> is positively correlated with <em>c</em><sub>p</sub> of molten FNaBe+YF<sub>3</sub> in a certain range.</p></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Insights on the microstructural correlations of density and specific heat capacity for halophilic fission products and NaF-BeF2 molten mixtures\",\"authors\":\"Xuejiao Li, Rongrong Cui, Yulong Song, Yu Gong\",\"doi\":\"10.1016/j.jnucmat.2024.155201\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>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 (<em>M</em>F<em><sub>n</sub></em> = RbF, SrF<sub>2</sub>, YF<sub>3</sub>, and ZrF<sub>4</sub>) and molten NaF-BeF<sub>2</sub> (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+<em>M</em>F<em><sub>n</sub></em> are primarily caused by Na-Na and <em>M</em>-F interactions, while the highest specific heat capacities (<em>c</em><sub>p</sub>) of molten FNaBe+ZrF<sub>4</sub> 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 YF<sub>3</sub> is positively correlated with <em>c</em><sub>p</sub> of molten FNaBe+YF<sub>3</sub> in a certain range.</p></div>\",\"PeriodicalId\":373,\"journal\":{\"name\":\"Journal of Nuclear Materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-06-04\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Nuclear Materials\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0022311524003039\",\"RegionNum\":2,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Nuclear Materials","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022311524003039","RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
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 (MFn = 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+MFn are primarily caused by Na-Na and M-F interactions, while the highest specific heat capacities (cp) 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 cp of molten FNaBe+YF3 in a certain range.
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.
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