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Multi-Doping Eff ect on Ductility of TiAl 3 : A DFT Study
Boon Teoh Tan,Jia Zhang,Kostiantyn V. Sopiha,Ping Wu 대한금속·재료학회 2019 METALS AND MATERIALS International Vol.25 No.4
In this study, mechanical behaviors of D0 22 –TiAl 3 intermetallic compound co-doped by W–M (M = C, Ge, Pb, Si and Sn)were simulated using density functional theory. The calculated bulk modulus, shear modulus, Young’s modulus and Pugh’sratio all confi rm that the introduction of W–M co-dopants eff ectively increases ductility in D0 22 –TiAl 3 . By detailed thermodynamicand electronic structure analysis, we revealed that W–M co-doped TiAl 3 systems are mechanically and thermodynamicallystable. Among all systems, the most ductile is realized by W–C co-doping. In addition, the further electronicstructure calculations indicated that such high ductility might originate from the dopant-induced d-band shift and the resultingelectron redistribution. We systematically investigated the doped TiAl 3 systems from both mechanical and electronic pointsof view. This study may shed some lights on designing novel TiAl-based materials with enhanced ductility.