Abstract
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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 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/compressive strain ratio. An alternate insight into brittle-to-ductile transition during ductile mode cutting of brittle materials is proposed.