A DFT study on brittle-to-ductile transition of D022-TiAl3 using multi-doping and strain-engineered effects

In this work,the thermodynamic,mechanical properties and electronic behaviors of D022-TiAl3 doped with W and 15 groupⅣM(M=C,Ge,Pb,Si and Sn)dopants are investigated by DFT methods.We established 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/compre s sive strain ratio.An alternate insight into brittle-to-ductile transition during ductile mode cutting of brittle materials is proposed.