Hydrogen interaction with vacancy defects in tungsten: Unraveling the influence on diffusion mechanisms and mechanical properties

Abstract

This study investigates hydrogen diffusion in tungsten at high temperatures using molecular dynamics simulations. It explores the effect of different hydrogen concentrations on diffusion mechanisms, the interaction of hydrogen atoms with vacancy defects, and their impact on the mechanical properties of tungsten. The activation energy for hydrogen diffusion in perfect bulk tungsten with 0.1 % hydrogen concentration is calculated as 0.235 eV, with a diffusion pre-exponential factor of 5.336 × 10-8 m2/s at temperatures ranging from 1000 to 3000 K. The investigation reveals two factors contributing to the increase in activation energy with temperature: migration paths involving TIS-TIS and TIS-OIS-TIS pathways, and an increase in migration energy. Three diffusion regimes are identified, with trapping effects dominating at temperatures below 1500 K, TIS-TIS pathway dominating at intermediate temperatures, and TIS-OIS-TIS pathway becoming more prominent at higher temperatures. Increasing hydrogen concentration up to 2 % (H/W concentrations in fusion environments) has minimal effect on diffusion in perfect tungsten. However, in a W-H-V system with a 1 % vacancy defect, increasing hydrogen concentration increases the effective diffusion coefficient and activation energy. The presence of hydrogen atoms and vacancy defects reduces the tensile strength and elastic modulus of tungsten, with hydrogen atoms having a greater impact on mechanical properties compared to vacancies. The degree of reduction in mechanical properties is proportional to the concentration of hydrogen atoms and vacancy defects.