Electronic structures, elastic properties, and minimum thermal conductivities of cermet M3AlN
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.
Electronic structure Elastic anisotropy Thermal conductivity
Jin Wang ZhiQian Chen ChunMei Li Feng Li ChaoYin Nie
Faculty of Materials and Energy,Southwest University,Chongqing 400715,China;Key Laboratory of Liquid Faculty of Materials and Energy,Southwest University,Chongqing 400715,China
国内会议
苏州
英文
51-58
2014-10-26（万方平台首次上网日期，不代表论文的发表时间）