Vacancy diffusion in non-stoichiometric ε-WB 2-x

The epsilon phase of tungsten boride is a promising candidate for shielding in tokamak fusion reactors. Thus, boron and tungsten self-diffusion govern the material’s response to both radiation damage and the extreme high temperatures it will face. This project models the self-diffusion of boron and tungsten in the hypo-stoichiometric ε phase of tungsten boride, marking the first migration simulations in the correct composition and stoichiometry, which previous studies overlooked. By exploring the impact of stoichiometry on defect migration, this research helps predict structure-property relationships, offering new insights into how material composition affects defect dynamics and properties.