Slow diffusion of hydrogen at a screw dislocation core in α-iron
Slow diffusion of hydrogen at a screw dislocation core in α-iron
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DOI：
10.1103/physrevb.84.024116
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发表时间：
2011-07
影响因子：
3.7
通讯作者：
H. Kimizuka;S. Ogata
中科院分区：
文献类型：
--
作者：
H. Kimizuka;S. Ogata
在这里，我们演示和表征的螺旋位错周围的体心立方（bcc）$\ensuremath{\alpha}$-Fe的H-扩散行为进行路径积分分子动力学建模，并采用从头算势。相反，我们的结果表明，H扩散沿着位错线是显着低于晶格扩散。因此，在$\ensuremath{\alpha}$-Fe中H不会发生“快速”管道扩散。
Here we demonstrate and characterize the H-diffusion behavior around a screw dislocation in body-centered cubic (bcc) $\ensuremath{\alpha}$-Fe by performing path-integral molecular dynamics modeling and adopting an ab initio\char21{}based potential. Counterintuitively, our results indicate that the H diffusivity along the dislocation line is significantly lower than lattice diffusion. Thus, the ``fast'' pipe diffusion does not occur for H in $\ensuremath{\alpha}$-Fe.