First-principle study of electronic properties of Ti3Si1-xAlxC2 solid solutions

IMR OpenIR

	First-principle study of electronic properties of Ti3Si1-xAlxC2 solid solutions
	X. Xu; E. Wu; X. M. Du; Y. J. Tian; J. L. He
	2008
发表期刊	Journal of Physics and Chemistry of Solids
ISSN	0022-3697
卷号	69 期号:5-6 页码:1356-1361
摘要	The layered ternary ceramics Ti3SiC2 and Ti3AlC2 are isostructural and can form Ti3Si1-xAlxC2 solid solutions combining the advanced properties of both compounds [H.B. Zhang, Y.C. Zhou, Y.W. Bao, M.S. Li, Improving the oxidation resistance of Ti3SiC2 by forming a Ti3Si0.90Al0.1C2 solid solution, Acta Mater. 52 (2004) 3631-3637; E.D. Wu, J.Y. Wang, H.B. Zhang, Y.C. Zhou, K. Sun, Y.J. Xue, Neutron diffraction studies of Ti3Si0.9Al0.1C2 compound, Mater. Lett. 59 (2005) 2715-2719; J.Y. Wang, Y.C. Zhou, First-principles study of equilibrium properties and electronic structure of Ti3Si0.75Al0.25C2 solid solution, J. Phys.: Condens. Matter 15 (2003) 5959-5968; Y.C. Zhou, J.X. Chen, J.Y. Wang, Strengthening of Ti3AlC2 by incorporation of Si to form Ti3Al1-xSixC2 solid solutions, Acta. Mater. 54 (2006) 1317-1322]. In the present work, the solid solutions of Ti3Si1-xAlxC2 (x = 0, 0.25, 0.33, 0.5, 0.67, 0.75, 1) are investigated by first-principle calculations based on pseudo-potential plan-wave method within the density functional theory framework. The results show that as Al content increases in the solid solution, all the bonds have weakened to certain extents, which lead to an unstable structure both energetically and geometrically. The calculated results are compared and discussed with the reported data for the Ti3Si1-xAlxC2 solid solutions. (c) 2007 Elsevier Ltd. All rights reserved.
部门归属	[xu, xu; wu, erdong; du, xiaoming] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. [tian, yongjun; he, julong] yanshan univ, key lab metastable mat sci & technol, qinhuangdao 066004, peoples r china.;wu, e (reprint author), chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china;xuxu@imr.ac.cn ewu@imr.ac.cn
关键词	Ceramics Ab Initio Calculations Electronic Structure Electrical Conductivity Oxidation Behavior Mechanical-properties Ti3sic2 Temperature Ti3alc2 Air Si
URL	查看原文
WOS记录号	WOS:000256817000079
引用统计	被引频次：18[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33251
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. Xu,E. Wu,X. M. Du,et al. First-principle study of electronic properties of Ti3Si1-xAlxC2 solid solutions[J]. Journal of Physics and Chemistry of Solids,2008,69(5-6):1356-1361.
APA	X. Xu,E. Wu,X. M. Du,Y. J. Tian,&J. L. He.(2008).First-principle study of electronic properties of Ti3Si1-xAlxC2 solid solutions.Journal of Physics and Chemistry of Solids,69(5-6),1356-1361.
MLA	X. Xu,et al."First-principle study of electronic properties of Ti3Si1-xAlxC2 solid solutions".Journal of Physics and Chemistry of Solids 69.5-6(2008):1356-1361.