First-Principles Investigation on the Adsorption and Diffusion of Oxygen at the B2(110)–O(001) Interface in Ti2AlNb Alloys
Ming Zhang,
Hongping Xiang,
Lin Xu
et al.
Abstract:The adsorption and diffusion of oxygen at the B2(110)[1¯11]||O(001)[11¯0] interface in Ti2AlNb alloys were investigated via first-principles calculations. Only a 2.6% interfacial mismatch indicates that B2(110)–O(001) is basically a stable coherent interface. The calculated adsorption energies and diffusion energy barriers show that oxygen prefers to occupy the Ti-rich interstitial sites, and once trapped, it hardly diffuses to other interstitial sites, thus promoting the preferential formation of Ti oxides. U… Show more
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