Ab initio study of dynamical properties of U–Nb alloy melt* *Project supported by the Science Challenging Project, China (Grant No. TZ2016004) and the National Natural Science Foundation of China (Grant No. 51701193).

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.