Ab initio study of dynamical properties of U-Nb alloy melt |
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| Affiliation: | 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 |
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| 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. |
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| Keywords: | U-Nb alloy melt dynamical properties ab initio study |
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