Abstract We performed systematically first-principles calculations to investigate interstitial H diffusion/permeation of temperature dependence in tungsten (W). The interstitial H diffusion is primarily through two nearest-neighbor tetrahedral positions and its activation energy increases significantly with rising temperature. Phonon vibration plays a decisive role in the behavior of the H activation energy with rising temperature. The H permeation activation energy also depends strongly on the temperature since it is the sum of the formation energy and diffusion activation energy of H. Our calculated H diffusivity/permeability with the temperature agree quantitatively with the reliable experimental data within the error range in W. The vacancy-capturing effect can give a reasonable explanation of the discrepancy between simulation and experiment. Although the diffusion/permeation activation energy and the prefactor strongly depend on the temperature, the diffusivity/permeability of H still obeys quasi-Arrhenius behavior with rising temperature, which is attributed to the compensation effect between the activation energy and the prefactor, i.e., the increment of the prefactor compensates directly the modification of the diffusivity/permeability in the case of a variation in the activation energy with rising temperature.

中文翻译：

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用于核能的钨中的氢传输：温度依赖性和补偿效应

摘要 我们进行了系统的第一性原理计算，以研究钨 (W) 中温度依赖性的间隙 H 扩散/渗透。间隙H扩散主要通过两个最近邻的四面体位置，其活化能随着温度的升高而显着增加。声子振动在 H 活化能随温度升高的行为中起决定性作用。H 渗透活化能也强烈依赖于温度，因为它是 H 的形成能和扩散活化能的总和。 我们计算的 H 扩散率/渗透率与温度在 W 的误差范围内与可靠的实验数据定量一致。空位捕获效应可以合理解释模拟与实验之间的差异。