金属铁和镍中氦缺陷性质的理论研究

First-Principles Study of Energetics of Helium Defects in Fe and Ni Metals

  • 摘要: 采用投影缀加波赝势和广义梯度近似方法分别计算了体心立方结构金属铁和面心立方结构镍中3种氦缺陷形成能及态密度分布。计算结果表明,以上两种金属的置换氦缺陷最稳定,其次是四面体间隙氦缺陷,八面体间隙氦缺陷最不稳定。分析表明,金属铁和镍中氦缺陷稳定性并不是由缺陷的弹性畸变决定的,而是由缺陷氦原子与其最邻近金属原子之间的电子相互作用决定的。

     

    Abstract: The formation energy and density of states of three kinds of helium defects in iron and nickel metals were calculated using the firstprinciples method based on projector augmented wave pseudopotential and generalized gradient approximation. The results show that the substitutional helium defects are the most stable, followed by the tetrahedral interstitial helium defects, and the octahedral interstitial helium defects are the most unstable in iron and nickel metals. It is suggested that the relative stability of helium defects in iron and nickel metals is governed by the electronic interactions between helium and the nearest neighboring metal atoms, rather than the elastic distortion of the defects.

     

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