A DFT study on brittle-to-ductile transition of DO22-TiAl3 using multi-doping and strain-engineered effects

• 作者: Boon Teoh Tan Shunnian Wu Franklin Anariba Ping Wu
• 来源期刊: 材料科学技术（英文版）
• 年，卷（期）: 2020,（16）
• 页码范围: 180-192
• 页数: 13页
• 语种: 英文

摘要

In this work,the thermodynamic,mechanical properties and electronic behaviors of D022-TiAl3 doped with W and 15 group Ⅳ M (M =C,Ge,Pb,Si and Sn) dopants are investigated by DFT methods.We estab-lished that ductility can be improved using multi-doping approach and revealed the mechanisms behind such brittle-to-ductile transition.In addition,it is found that there is linearity between changes in Young's modulus and tensile/compressive strain ratio.An alternate insight into brittle-to-ductile transition during ductile mode cutting of brittle materials is proposed.