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

作　　者：Boon Teoh Tan Shunnian Wu Franklin Anariba Ping Wu 

机构地区：[1]Entropic Interface Croup,Engineering Product Development,Singapore University of Technology and Design,Singapore [2]Materials Surface Group,Science and Math Affiliated to Engineering Product Development,Singapore University of Technology and Design,Singapore

出　　处：《Journal of Materials Science & Technology》2020年第16期180-192,共13页材料科学技术（英文版）

基　　金：partially supported by the National Research Foundation,Prime Minister’s Office,Singapore under its Marine Science Research and Development program(Award No.MSRDPP28);the Ministry of Education,Singapore under Tier 2 program(Award No.MOE2018-T2-1-163)。

摘　　要：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.

关 键 词：Multi-doped TiAl3 Brittle-to-Ductile transition Elastic properties First-principles calculation Strain-engineered 

分 类 号：TG146.23[一般工业技术—材料科学与工程]