PuO_2 Σ5对称晶界附近氧的自扩散行为

Self-Diffusion Behavior of Oxygen Near Σ5 Symmetrical Grain Boundary in PuO_2

本文采用分子动力学研究了PuO2∑5对称晶界附近氧的自扩散行为。结果表明:晶界能在较大程度和范围内影响氧原子的自扩散能力,晶界的存在加速了氧原子在其附近的扩散;随着氧原子与晶界界面距离的增加,其扩散能力逐渐降低;氧原子在晶界附近的扩散呈各向异性,其在垂直于晶界界面上的扩散能力大于平行于晶界界面上的扩散能力。

The self-diffusion behavior of oxygen near Σ5 symmetrical grain boundary in PuO2 was studied with molecular dynamics.The results show that the self-diffusion ability of oxygen is effected and improved by grain boundary in a big extent,the diffusion ability of oxygen decreases with the increment of distance between oxygen and grain boundary interface,and the diffusion of oxygen near grain boundary is anisotropic and its ability is weaker along grain boundary interface than that perpendicular to grain boundary interface.