화학공학소재연구정보센터
Chemical Physics Letters, Vol.698, 211-217, 2018
First-principles study of the effect of Cr and Al on the oxidation resistance of WSi2
By means of first-principles approach, we systematically investigate the effect of Cr and Al on the oxidation resistance of WSi2. The interstice sites oxygen prefers to occupy are considered. Moreover, Cr and Al tend to occupy the Si sites of WSi2, and they are thermodynamically stable. The oxygen diffusion in various interstitial sites of undoped and doped WSi2 are studied, respectively. Importantly, Cr and Al can improve oxidation resistance of WSi2 obviously, and Cr, Al co-doped system has the best oxidation resistance. The improvement of oxidation resistance is attributed to the formation of Al-O and Cr-O bonds. (C) 2018 Elsevier B.V. All rights reserved.