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

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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.
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