Ab initio study of dynamical properties of U-Nb alloy melt

doi:10.1088/1674-1056/ac0bac

中国物理B ›› 2021, Vol. 30 ›› Issue (12): 126105-126105.doi: 10.1088/1674-1056/ac0bac

Ab initio study of dynamical properties of U-Nb alloy melt

Yong-Peng Shi(时永鹏)^1,2, Ming-Feng Liu(刘鸣凤)^1,2, Yun Chen(陈云)¹, Wen-Lin Mo(莫文林)³, Dian-Zhong Li(李殿中)¹, Tao Fa(法涛)³, Bin Bai(白彬)³, Xiao-Lin Wang(汪小琳)³, and Xing-Qiu Chen(陈星秋)^1,†

1 Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China;
2 School of Materials Science and Engineering, University of Science and Technology of China, Shenyang 110016, China;
3 Institute of Materials, China Academy of Engineering Physics, Jiangyou 621907, China

收稿日期:2021-01-13 修回日期:2021-05-13 接受日期:2021-06-16 出版日期:2021-11-15 发布日期:2021-12-01
通讯作者: Xing-Qiu Chen E-mail:xingqiu.chen@imr.ac.cn
基金资助:
Project supported by the Science Challenging Project, China (Grant No. TZ2016004) and the National Natural Science Foundation of China (Grant No. 51701193).

Ab initio study of dynamical properties of U-Nb alloy melt

1 Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China;
2 School of Materials Science and Engineering, University of Science and Technology of China, Shenyang 110016, China;
3 Institute of Materials, China Academy of Engineering Physics, Jiangyou 621907, China

Received:2021-01-13 Revised:2021-05-13 Accepted:2021-06-16 Online:2021-11-15 Published:2021-12-01
Contact: Xing-Qiu Chen E-mail:xingqiu.chen@imr.ac.cn
Supported by:
Project supported by the Science Challenging Project, China (Grant No. TZ2016004) and the National Natural Science Foundation of China (Grant No. 51701193).

摘要/Abstract

摘要： The U-Nb alloy, as a kind of nuclear material with good corrosion resistance and mechanical properties, plays an important role in the nuclear industry. However, the experimental measurements and theoretical calculations of many parameters which are essential in describing the dynamical properties of this alloy melt, including density, diffusivity, and viscosity, have not been carried out yet. The lack of data on the dynamical properties of nuclear materials seriously hinders the high-performance nuclear materials from being developed and applied. In this work, the dynamical properties of the U-Nb alloy melt are systematically studied by means of ab initio molecular dynamics simulations and their corresponding mathematical models are established, thereby being able to rapidly calculate the densities, diffusion coefficients, viscosities, and their activation energies in the whole U-Nb liquid region. This work provides a new idea for investigating the dynamical properties of binary alloy melts, thereby promoting the development of melt research.

关键词: U-Nb alloy melt, dynamical properties, ab initio study

Abstract: The U-Nb alloy, as a kind of nuclear material with good corrosion resistance and mechanical properties, plays an important role in the nuclear industry. However, the experimental measurements and theoretical calculations of many parameters which are essential in describing the dynamical properties of this alloy melt, including density, diffusivity, and viscosity, have not been carried out yet. The lack of data on the dynamical properties of nuclear materials seriously hinders the high-performance nuclear materials from being developed and applied. In this work, the dynamical properties of the U-Nb alloy melt are systematically studied by means of ab initio molecular dynamics simulations and their corresponding mathematical models are established, thereby being able to rapidly calculate the densities, diffusion coefficients, viscosities, and their activation energies in the whole U-Nb liquid region. This work provides a new idea for investigating the dynamical properties of binary alloy melts, thereby promoting the development of melt research.

Key words: U-Nb alloy melt, dynamical properties, ab initio study

中图分类号: (Structure of associated liquids: electrolytes, molten salts, etc.)

61.20.Qg

61.25.-f (Studies of specific liquid structures) 61.25.Mv (Liquid metals and alloys)

Yong-Peng Shi(时永鹏), Ming-Feng Liu(刘鸣凤), Yun Chen(陈云), Wen-Lin Mo(莫文林), Dian-Zhong Li(李殿中), Tao Fa(法涛), Bin Bai(白彬), Xiao-Lin Wang(汪小琳), and Xing-Qiu Chen(陈星秋). Ab initio study of dynamical properties of U-Nb alloy melt[J]. 中国物理B, 2021, 30(12): 126105-126105.

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Ab initio study of dynamical properties of U-Nb alloy melt

Ab initio study of dynamical properties of U-Nb alloy melt

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