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The solubility and bubble formation of hydrogen (H) in tungsten (W) are crucial factors for the application of W as a plasma-facing component under a fusion environment, but the data and mechanism are presently scattered, indicating some important factors might be neglected. High-energy neutron-irradiated W inevitably causes a local strain, which may change the solubility of H in W. Here, we performed first-principles calculations to predict the H solution behaviors under isotropic strain combined with temperature effect in W and found that the H solubility in interstitial lattice can be promoted/impeded by isotropic tensile/compressive strain over the temperature range 300–1800 K. The calculated H solubility presents good agreement with the experiment. Together, our previous results of anisotropic strain, except for isotropic compression, both isotropic tension and anisotropic tension/compression enhance H solution so as to reveal an important physical implication for H accumulation and bubble formation in W: strain can enhance H solubility, resulting in the preliminary nucleation of H bubble that further causes the local strain of W lattice around H bubble, which in turn improves the H solubility at the strained region that promotes continuous growth of the H bubble via a chain-reaction effect in W. This result can also interpret the H bubble formation even if no radiation damage is produced in W exposed to low-energy H plasma. [ABSTRACT FROM AUTHOR]

We have carried out systematic first-principles total energy and vibration spectrum calculations to investigate the finite-temperature H dissolution behaviors in tungsten and molybdenum, which are considered promising candidates for the first wall in nuclear fusion reactors. The temperature effect is considered by the lattice expansion and phonon vibration. We demonstrate that the H Gibbs energy of formation in both tetrahedral and octahedral interstitial positions depends strongly on the temperature. The H Gibbs energy of formation under one atmosphere of pressure increases significantly with increasing temperature. The phonon vibration contribution plays a decisive role in the H Gibbs energy of formation with the increasing temperature. Using the predicted H Gibbs energy of formation, our calculated H concentrations in both metals are about one or two orders of magnitude lower than the experimental data at temperature range from 900 to 2400 K. Such a discrepancy can be reasonably explained by the defect-capturing effect. [ABSTRACT FROM AUTHOR]