摘要
Synergy effect of high stiffness and good damage tolerance is always the focus of the development of novel structural materials.Herein,a new strategy on the future damage tolerant material design is proposed to merge the strong covalent bonds into the easy shear deformed A3B metallic box.This goal is realized by studying 126 A3BX phases and establishing a database on their mechanical properties through highthroughput first principles calculations.The combination strategies of A3B metallic box and XA3 octahedra show intensive influences on the expected mechanical properties.The family includes 49 quasi-ductile compounds.Among them,four compounds(Ti3AlN,Mn3CuN,Ti3TlN and Ni3SnN)exhibit excellent damage tolerance and the other six compounds(Mn3NiN,Mn3GaC,Mn3GaN,Mn3SnC,Cr3SnN,Co3AlC)show both damage tolerance and high stiffness.Their competitive high temperature properties are demonstrated through the detailed investigation on the typical cases of Co3Al C and Ti3 Tl N.This study leads a novel direction for the design of the future quasi-ductile and high stiffness ceramics.
Synergy effect of high stiffness and good damage tolerance is always the focus of the development of novel structural materials. Herein, a new strategy on the future damage tolerant material design is proposed to merge the strong covalent bonds into the easy shear deformed A3B metallic box. This goal is realized by studying 126 A3BX phases and establishing a database on their mechanical properties through highthroughput first principles calculations. The combination strategies of A3B metallic box and XA3 octahedra show intensive influences on the expected mechanical properties. The family includes 49 quasi-ductile compounds. Among them, four compounds（Ti3AlN, Mn3CuN, Ti3TlN and Ni3SnN） exhibit excellent damage tolerance and the other six compounds（Mn3NiN, Mn3GaC, Mn3GaN, Mn3SnC, Cr3SnN, Co3AlC） show both damage tolerance and high stiffness. Their competitive high temperature properties are demonstrated through the detailed investigation on the typical cases of Co3Al C and Ti3 Tl N. This study leads a novel direction for the design of the future quasi-ductile and high stiffness ceramics.
基金
supported financially by the National Natural Science Foundation of China(No.51602188)
the Program for Professor of Special Appointment(Eastern Scholar)by Shanghai Municipal Education Commission(No.TP2015040).
