Computationally predicted fundamental behaviors of embedded hydrogen at TiC/W interfaces

Abstract

First-principles calculation has been performed to systematically investigate the solubility and interface cohesion of embedded hydrogen at titanium carbide/tungsten (TiC/W). It is found that hydrogen ion irradiation has quite different effects on hydrogen solubility of TiC/W interface and W bulk. That is, hydrogen solubility of TiC/W interface decreases with the rising of temperature, while hydrogen solubility of W bulk increases under the same conditions. We also show that the location of hydrogen has a decisive effect on cohesion properties of TiC/W interface, and that embedded hydrogen in the most interface sites could significantly reduce interface strength and stability of TiC/W. The derived results not only explore its fundamental properties as well as various potential applications, but also agree well with experimental observations in the literature.