화학공학소재연구정보센터
International Journal of Hydrogen Energy, Vol.43, No.33, 16180-16186, 2018
Computationally predicted fundamental behaviors of embedded hydrogen at TiC/W interfaces
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. (C) 2018 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.