基于环境稳定性的U-Si-V晶体构建与结构分析

Construction and Structural Analysis of U-Si-V Crystals Based on Environmental Stability

通过研究U-Si-V核材料的理论,为构建生态和环境友好型的新一代反应堆的实际应用提供计算环境学基础。采用CASTEP软件计算,运用密度泛函理论下的广义密度近似计算核材料U-Si-V体系的结构、弹性、态密度、能带、力学性能及其潜在的基于导热方面的环境友好性能。得出U-Si-V体系的U_2V_3Si_4晶体中Si原子有两种类型,V原子有两种类型,U原子有一种类型;U_4VSi_3中Si原子有两种类型,U原子和V原子只有一种类型。

A computational environment basis for the practical application of the new generation ecological and environmentally friendly reactors is provided by studying the theory of U-Si-V nuclear materials.The structure,elasticity,density of states,energy band,mechanical performance and potential environmental friendly performance based on the heat conduction of nuclear materials U-Si-V system are calculated by CASTEP software and generalized density approximation which belongs to the density functional theory.It is concluded that there are two types of Si atoms,two types of V atoms and one type of U atoms in U2 V3 Si4 crystals of U-Si-V system; and in the U4 VSi3 crystals,the Si atoms have two types,and the U and V atoms have only one type respectively.