《M2SiC（MAX）相（MTi，V，Cr，Zr，Nb，Mo，Hf，Ta，W）结构、电子特性、弹性和热性能的第一性原理计算（英文版）》.pdfVIP

Trans. Nonferrous Met. Soc. China 25(2015) 915−925 First-principles calculations of structural, electronic, elastic and thermal properties of phase M2SiC (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta and W) 1 2,3 2 2 2 4 B. GHEBOULI , M. A. GHEBOULI , M. FATMI , L. LOUAIL , T. CHIHI , A. BOUHEMADOU 1. Laboratory of Studies of Surfaces and Interfaces of Solids Materials, University of Setif 1, Setif 19000, Algeria; 2. Research Unit on Emerging Materials, University of Setif 1, Setif 19000, Algeria; 3. Department of Physics, University of Bordj Bou-Arreridj, 34000, Algeria; 4. Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif 1, Setif 19000, Algeria Received 30 April 2014; accepted 4 September 2014 Abstract: The structural, electronic and elastic properties of the M SiC phases were studied, where M are 3d, 4d, and 5d early 2 transition metals. The valence electron concentration (VEC) effect of Ti, V, Cr, Zr, Nb, Mo, Hf, Ta and W on these properties was examined. The C44 saturates for a VEC value in surrounding of 8.5 for each serie. Hf-s, Ta-s and W-s electrons mainly contribute to the density of states at the Fermi level, and should be involved in the conduction properties. The distortion increases with increasing VEC and decreasing kc/ka factor except for the series M=Ti, V and Cr, where it is lower at the VEC value of 8.5 (it follows a parabolic varia