经过第一性原理的初步计算，探索出一种基于SQS结构化建模的氢在FeCrAl三元合金中的扩散系数的计算方法，并与相关蒙特卡洛方法计算得到的氢在FeCr二元合金中的扩散系数进行了对比，发现我们所计算得到的扩散系数与上述文献报道结果较为接近，并且其随温度的变化趋势也是一致的，从而验证了我们计算方法的正确性与准确性。进而我们进一步计算得到了氚在FeCrAl合金中的扩散系数，这一扩散系数将应用于后续氚在FeCrAl合金中的迁移量的计算。

After first principles of the preliminary calculation, explore a kind of structured modeling based on SQS hydrogen diffusion coefficient in FeCrAl ternary alloy calculation method, and compared with the monte carlo method to calculate the diffusion coefficient of hydrogen in FeCr binary alloy were compared, found that we calculate the diffusion coefficient and reported results are more close to the literature, And its variation trend with temperature is also consistent, thus verifying the correctness and accuracy of our calculation method. Furthermore, the diffusion coefficient of tritium in FeCrAl alloy is calculated, which will be applied to the subsequent calculation of the migration amount of tritium in FeCrAl alloy.