典型文献
Frist-principles prediction of elastic,electronic,and thermodynamic properties of high entropy carbide ceramic(TiZrNbTa)C
文献摘要：
High-entropy carbide ceramics(HECs)have drawn increasing attention as their excellent mechanical and thermal properties.In this work,the crystal stability,mechanical behavior,electronic and thermodynamic properties of(TiZrNbTa)C HEC are investigated by the first-principles calculations.Obtained results reveal that the disordered transition-metal(TM)atoms result in serious local lattice distortion within the crystal.The lattice dis-tortion plays a key role for the structural stabilization,mechanical anisotropy and thermodynamic behaviors of(TiZrNbTa)C.Increasing pressure leads to decrease the lattice parameter,volume and brittleness,meanwhile increase the elastic constants,elastic moduli,mechanical anisotropy,sound velocity,and Debye temperature.It is also discovered that charge delocalization occurs with the increase in pressure.The mechanical stability and aniso-tropy of(TiZrNbTa)C are attributed primarily to TM-C bonding.
文献关键词：
中图分类号：
作者姓名：
Kai Xiong;Bao-Wen Wang;Ze-Peng Sun;Wei Li;Cheng-Chen Jin;Shun-Meng Zhang;Si-Yong Xu;Lei Guo;Yong Mao
作者机构：
National Center for International Research on Photoelectric and Energy Materials,School of Materials and Energy,Materials Genome Institute,Yunnan University,Kunming 650091,China;Advanced Computing Center,Information Technology Center,Yunnan University,Kunming 650091,China
文献出处：
引用格式：
[1]Kai Xiong;Bao-Wen Wang;Ze-Peng Sun;Wei Li;Cheng-Chen Jin;Shun-Meng Zhang;Si-Yong Xu;Lei Guo;Yong Mao-.Frist-principles prediction of elastic,electronic,and thermodynamic properties of high entropy carbide ceramic(TiZrNbTa)C)[J].稀有金属（英文版）,2022(03):1002-1014
A类：
Frist,TiZrNbTa,tortion
B类：
principles,prediction,elastic,electronic,thermodynamic,properties,high,entropy,carbide,High,ceramics,HECs,have,drawn,increasing,attention,their,excellent,mechanical,thermal,this,work,crystal,stability,are,investigated,first,calculations,Obtained,results,reveal,that,disordered,transition,metal,TM,atoms,serious,lattice,distortion,within,plays,key,role,structural,stabilization,anisotropy,behaviors,Increasing,pressure,leads,decrease,parameter,volume,brittleness,meanwhile,increase,constants,moduli,sound,velocity,Debye,temperature,It,also,discovered,charge,delocalization,occurs,attributed,primarily,bonding
AB值：
0.547402
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