【摘要】 本文采用EAM作用势,通过平衡分子动力学(EMD)模拟的方法计算了Co熔体的自扩散系数、剪切粘度等物理性质.同时采用非平衡分子动力学(NEMD)方法计算了Co的剪切粘度.研究表明有关传输性质的计算是可与实验比较的,能够反映出液态Co典型的动力学特性.更多还原

【Abstract】 The equilibrium molecular dynamics(EMD) simulation has been performed to calculate physical properties such as self-diffusion coefficient and shear viscosity of Co melt using embedded atom method(EAM).By contrast,we calculate the shear viscosity of Co via Nonequilibrium molecular dynamics(NEMD) method subjected to a planar Couette shear flow.This study shows that computations of these transport properties are feasible and reliable and can give a representative dynamics property of liquid Co.更多还原