点击次数：

论文类型： 期刊论文

发表时间： 2009-09-15

发表刊物： 9th International Conference on Computer Simulation of Radiation Effects in Solids

收录刊物： SCIE、EI、CPCI-S、Scopus

卷号： 267

期号： 18

页面范围： 3170-3174

ISSN号： 0168-583X

关键字： Hydrogen; Tungsten; Diffusion; Interaction; Binding energy

摘要： Tungsten-based materials are used as the first wall materials in ITER. Hydrogen impurities were introduced via bombarding with the reaction plasma, which are important for the behavior and stability of the tungsten wall. Using the first-principles density functional theory and planewave pseudopotential technique, we have simulated the behaviors of hydrogen atoms inside the perfect tungsten bcc lattice. The binding energies for different interstitial sites were compared to determine the optimal trapping site for the hydrogen atom inside the tungsten lattice. The diffusion barriers for hydrogen atom between nearby trapping sites and the interaction between two interstitial hydrogen atoms were also calculated. The implication of our theoretical results on the hydrogen diffusion and accumulation behavior was discussed. (C) 2009 Elsevier B.V. All rights reserved.