哑铃型氧间隙缺陷在UO2材料内扩散的分子动力学研究

Diffusion of Oxygen Dumbbell Interstitial Defect in UO2 by Molecular Dynamics

  • 摘要: 以UO2材料为对象,采用分子动力学方法模拟计算了哑铃型氧间隙缺陷的扩散行为,研究了几种温度条件下拉伸应变方向和拉伸应变对哑铃型氧间隙缺陷扩散行为的影响。研究发现,哑铃型氧间隙缺陷在UO2材料内存在扩散现象且为三维扩散,扩散能力与材料温度和拉伸应变有关。利用模拟结果计算了哑铃型氧间隙缺陷的扩散系数,结果表明:哑铃型氧间隙缺陷在扩散过程中始终沿〈111〉方向排布;材料体系温度越高扩散现象越明显;拉伸应变越大扩散现象越明显;沿〈111〉方向拉伸应变对哑铃型氧间隙缺陷扩散现象影响最大;无论有无拉伸应变,〈100〉方向始终是哑铃型氧间隙缺陷的主要扩散方向。本文的研究结果能为UO2材料的辐照损伤效应研究提供依据。

     

    Abstract: By means of molecular dynamics, diffusion behaviors of oxygen dumbbell interstitial defect in UO2 were simulated under the influences of tensile strain direction and tensile strength with different substrate temperatures. The diffusion of oxygen dumbbell interstitial defect is threedimensional, and the ability of diffusion is relation to substrate temperature and tensile strength. Using simulation results, the diffusion coefficient of oxygen dumbbell interstitial defect was conformed. From the simulation, oxygen dumbbell interstitial defect is always arranged in 〈111〉 direction during diffusion process, higher temperature and larger tensile strain, more obvious the diffusion becomes, especially with increasing tensile strength along 〈111〉 axial, the direction of diffusion is mainly along 〈100〉 axial under strain or not. The results provide the basis for the study to radiation damage effects in UO2.

     

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