【摘要】 采用第一性原理赝势平面波方法计算C、N、O在α-Fe中扩散激活能。首先,把间隙原子放入四面体或八面体间隙位置进行优化,得出C、N、O位于α-Fe的八面体间隙位置,然后利用LST/QST方法计算出扩散激活能,计算结果与文献报道的实验值吻合。更多还原

【Abstract】 Using the first-principles pseudo-potential plane wave method,the diffusion activation energies of C,N and O atoms in α-Fe are calculated.First,the lattice maintains rigidity when solute atom migrates to the tetrahedral and octahedral positions,and then the lattice is optimized.The results show that all of the interstitial atoms occupy the octahedral positions.Using the LST/QST method,the diffusion activation energies obtained is consistent with previous experimental values.更多还原