First-principles investigation of effects of alloying elements on Ti/TiO2 interface

Abstract

The properties of the interface between titanium alloys and the rutile TiO2 are crucial for improving oxidation resistance of titanium alloys. In this work, the first-principles method is used to predict the adhesion strength of the doped Ti/TiO2 interface. The stability of the Ti/TiO2 interface is enhanced by element Cr whereas reduced by element V. We also investigated the alloying elements segregation behavior near the Ti/TiO2 interface. It is found that some elements, like V and Cr, tend to stay on the metal side of the interface. Hence, the oxidation resistance of titanium alloys has been increased by these alloying elements. This work not only helps us have a better understanding of the alloying atoms distribution in the Ti/TiO2 interface but also find some clues of increasing the stability and oxidation resistance of titanium alloys.K e y w o r d s : first-principles method, Ti/TiO2 interface, alloying effects, oxidation resistance

Study of electronic and optical properties of As-doped TiO2 using first principles

“…Utilizing first principles to examine the structure and properties of different materials is a secure, efficient, and precise approach compared to experiments. This approach is commonly employed to compute the optical properties and other characteristics of materials [17][18][19][20].…”