|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization: From 2D to Bulk Materials
||First Principles Investigation On TiAl3 Alloys Substitutively Doped With Si
||Qing Du, WeiDong Hu, WangJun Peng, GuangXin Wu, Wende Dan, JieYu Zhang
|On-Site Speaker (Planned)
The site preference of Si in TiAl3 is calculated using first principles method based on Density Functional Theory. Through the analyses and comparison of the binding energy of systems with different substitution behaviors, it is shown that Si prefers to occupy the site of Al(2) and the limited solubility of Si in TiAl3 is around 12.5%. Then this article made a research on the antioxidant properties of different doped concentration of Si in TiAl3, and the result showed that the Si doping enhanced the oxidation resistance of the Ti-Al alloy.
||Planned: A print-only volume