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论文类型：期刊论文

发表时间：2008-02-01

发表刊物：INTERMETALLICS

收录刊物：SCIE、EI

卷号：16

期号：2

页面范围：333-339

ISSN号：0966-9795

关键字：aluminides; miscellaneous; crystallography; ab initio calculations

摘要：The structural properties, heat of formation, elastic properties, and electronic structures of six kinds of binary Al-Ru intermetallics were studied using first-principle calculations. The structural properties of these intermetallic compounds agree well with previously reported experimental data except that the computed equilibrium lattice parameters of the orthorhombic Al5Ru2 crystal (Cmcm) are significantly different from the experimental data reported by Mi et al. [Intermetallics 2003; 11:643]. With increasing Ru concentration, the bulk modulus of Al-Ru intermetallics increases linearly. Most of the Al-Ru alloys considered are conductors, while the Al2Ru alloy is an indirect band gap semiconductor with a band gap of 0.168 eV. (c) 2007 Elsevier Ltd. All rights reserved.