Nb-doped TiAl alloys exhibit excellent mechanical properties at high temperatures,and the underlying mechanism and optimal doping amount remain elusive.Molecular dynamics simulation is helpful to clarify these problem...Nb-doped TiAl alloys exhibit excellent mechanical properties at high temperatures,and the underlying mechanism and optimal doping amount remain elusive.Molecular dynamics simulation is helpful to clarify these problems,but most of the existing interatomic potentials are limited to the Ti-Al binary system and lack interatomic potentials for doped alloys.Here,an intera-tomic potential of Nb-Al-Ti ternary systems based on the modified embedded-atom method was developed.The ternary potential can accurately predict the structure and thermodynamic properties of the Nb-Al-Ti system.The potential shows that the optimal Nb content for high-temperature strength-ductility synergy of TiAl single crystals is 8%,consistent with the amount of miracle synthesis of TiAl single crystals.Tensile simulations further show that the developed potential can make an effective prediction at high temperatures,indicating the potential for the development and applications of high-temperature Nb-Al-Ti ternary systems.展开更多
基金the National Key Research and Development Program of China(Grant No.2019YF40705400)National Natural Science Foundation of China(Grant Nos.51535005,51731006,and 51771093)+2 种基金the Research Fund of State Key Laboratory of Mechanics and Control of Me-chanical Structures(Grant Nos.MCMS-I-0418K01,MCMS-I-0419K01)the Fundamental Research Funds for the Central Universities(Grant Nos.NZ2020001,NC2018001,NP2019301,NJ20I 9002,and 30919011295)the Project Funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions.
文摘Nb-doped TiAl alloys exhibit excellent mechanical properties at high temperatures,and the underlying mechanism and optimal doping amount remain elusive.Molecular dynamics simulation is helpful to clarify these problems,but most of the existing interatomic potentials are limited to the Ti-Al binary system and lack interatomic potentials for doped alloys.Here,an intera-tomic potential of Nb-Al-Ti ternary systems based on the modified embedded-atom method was developed.The ternary potential can accurately predict the structure and thermodynamic properties of the Nb-Al-Ti system.The potential shows that the optimal Nb content for high-temperature strength-ductility synergy of TiAl single crystals is 8%,consistent with the amount of miracle synthesis of TiAl single crystals.Tensile simulations further show that the developed potential can make an effective prediction at high temperatures,indicating the potential for the development and applications of high-temperature Nb-Al-Ti ternary systems.
