Thermodynamic, elastic and electronic properties of AlSc2Si2

被引：16

作者：

Chen, Dong ^{[1
]}

Xia, Cunjuan ^{[1
]}

Chen, Zhe ^{[1
]}

Wu, Yi ^{[1
]}

Wang, Mingliang ^{[1
]}

Ma, Naiheng ^{[1
]}

Wang, Haowei ^{[1
]}

机构：

[1] Shanghai Jiao Tong Univ, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R China

来源：

MATERIALS LETTERS | 2015年 / 138卷

关键词：

Elastic constants; Intermetallic alloys and compounds; Simulation and modelling; SINGLE-CRYSTAL; HIGH-PRESSURES; ALLOYS; 1ST-PRINCIPLES; AL3SC; SCANDIUM; SYSTEM;

D O I：

10.1016/j.matlet.2014.10.006

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The thermodynamic, elastic and electronic properties of AlSc2Si2 have been studied using first-principles calculations for the first time. Thermodynamically, AlSc2Si2 is more inclined to form than Al3Sc due to a more negative H-f value. In comparison with elastic properties of Al3Sc, AlSc2Si2 has the slightly higher values in elastic moduli, and the similar values in Poisson's ratio and B/G ratio. The biggest difference lies in the universal elastic anisotropy index (A(U)). Al3Sc has the small values of A(U) both theoretically and experimentally indicating its near isotropy, while AlSc2Si2 shows a much larger A(U) value of 0567 indicating the considerable anisotropy. The calculated DOS spectra indicate that AlSc2Si2 has a metallic character. Further, the appearance of the pseudogap around the Fermi level in DOS should support the high stability of AlSc2Si2. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：148 / 150

页数：3

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