The first-principle method based on the density function theory was used to investigate the formation energy,the migrati......

为进一步了解体心立方金属α-Fe中空位存在对其物理，化学与机械性能的影响，用改进分析型嵌入原子法计算了α-Fe基体内部和（001）面前五......

We present a detailed theoretical study of the behavior of mono-vacancy and B-doped defects in carbon heterojunction nan......