【摘 要】
：
The electronic structures and elastic anisotropies of cubic Ti3AlN, Zr3AlN, and Hf3AlN are investigated by pseudopotential plane-wave method based on densit
【机 构】
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FacultyofMaterialsandEnergy,SouthwestUniversity,Chongqing400715,China;KeyLaboratoryofLiquid-SolidStr
【出 处】
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第七届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
The electronic structures and elastic anisotropies of cubic Ti3AlN, Zr3AlN, and Hf3AlN are investigated by pseudopotential plane-wave method based on density functional theory.At the Fermi level, the electronic structures of these compounds are successive with no energy gap between conduct and valence bands, and exhibit metallicity in ground states.In valence band of each partial density of states,the different orbital electrons indicate interaction of corresponding atoms.In addition, the anisottopy of Hf3AlN is found to be significantly different from that of Ti3AlN and Zr3AlN, which involve the differences in the bonding strength.It is notable that Hf3AlN is a desired thermal barrier material with the lowest thermal conductivity at high temperature among the three compounds.
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