No abstract

First-principles calculations were used in determining the binding and trapping properties of hydrogen to point defects in tungsten. Hydrogen zero-point vibrations were taken into account. It was concluded that the monovacancy can hold up to five hydrogen atoms at room temperature. The hydrogen was found to distort the self-interstitial atom configuration geometry. The interaction of hydrogen with the transmutation reaction impurities Re and Os were studied. It was found that the substitutional Re and Os have a negligible effect on the hydrogen trapping whereas the interstitial Os may increase the hydrogen inventory in tungsten.

First principle calculations were used to study the hydrogen migration properties in bulk bcc tungsten. Hydrogen has low solubility in tungsten and occupies the tetrahedral interstitial site with an energy difference of 0.38 eV compared to the octahedral interstitial site. The hydrogen diffusion coefficient was evaluated using the harmonic transition state theory and was found to agree with the experimental results at temperatures above 1500 K. The height of the migration barrier between two adjacent tetrahedral sites was found to be 0.21 eV, which is lower than the value 0.39 eV obtained for the migration barrier from degassing measurements in the temperature range between 1100 and 2400 K. The tunneling correction to the diffusion rate provides much better agreement with the experimental result at 29 K than the extrapolated experimental D from high temperature measurements.