Anti-perovskite carbides and nitrides A3BX: A new family of damage tolerant ceramics
来源期刊：JOURNAL OF MATERIALS SCIENCE TECHNOLOG2020年第5期
论文作者：Wei Zhang Yuchen Liu Yanchun Zhou Wai-Yim Ching Qian Li Wenxian Li Jiong Yang Bin Liu
文章页码：64 - 71
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.
Wei Zhang1，Yuchen Liu1，Yanchun Zhou2，Wai-Yim Ching3，Qian Li1,4，Wenxian Li1，Jiong Yang4，Bin Liu1
1. School of Materials Science and Engineering, Shanghai University2. Science and Technology on Advanced Functional Composite Laboratory, Aerospace Research Institute of Materials and Processing Technology3. Department of Physics and Astronomy, University of Missouri-Kansas City4. Materials Genome Institute, Shanghai University
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.
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