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Electronic band structure, stability, structural, and elastic properties of IrTi alloys

文献类型：期刊论文

作者Chen, Wen-Zhou1; Li, Qian1; Jiang, Zhen-Yi1; Zhang, Xiao-dong1; Si, Liang1; Li, Li-Sha2; Wu, Rui1
刊名PHYSICA B-CONDENSED MATTER
出版日期2012-07-15
卷号407页码:2744-2748
ISSN号0921-4526
关键词Alloys Density Functional Theory Electronic Structure Elastic Properties
DOI10.1016/j.physb.2012.04.017
文献子类Article
英文摘要The structural properties and mechanical stabilities of B2-IrTi have been investigated using first-principle calculations. The elastic constants calculations indicate that the B2-IrTi is unstable to external strain and the softening of C-11-C-12 triggers the B2-IrTi (cubic) to L1(0)-IrTi (tetragonal) phase transformation. Detailed electronic structure analysis revealed a Jahn-Teller-type band split that could be responsible for elastic softening and structure phase transition. The cubic-tetragonal transition is accompanied by a reduction in the density of states (DOS) at the Fermi level and the d-DOS of Ti at Fermi level plays a decisive role in destabilizing the B2-IrTi phase. (C) 2012 Elsevier B.V. All rights reserved.
WOS关键词GENERALIZED GRADIENT APPROXIMATION ; 1ST PRINCIPLES CALCULATIONS ; 1ST-PRINCIPLES ; SYSTEMS ; METALS ; NI
语种英语
出版者ELSEVIER SCIENCE BV
WOS记录号WOS:000305468000017
源URL[http://119.78.100.186/handle/113462/49087]  
专题中国科学院近代物理研究所
通讯作者Jiang, Zhen-Yi
作者单位1.Northwest Univ, Inst Modern Phys, Xian 710069, Peoples R China
2.Northwest Univ, Dept Phys, Xian 710069, Peoples R China
推荐引用方式
GB/T 7714		 Chen, Wen-Zhou,Li, Qian,Jiang, Zhen-Yi,et al. Electronic band structure, stability, structural, and elastic properties of IrTi alloys[J]. PHYSICA B-CONDENSED MATTER,2012,407:2744-2748.
APA Chen, Wen-Zhou.,Li, Qian.,Jiang, Zhen-Yi.,Zhang, Xiao-dong.,Si, Liang.,...&Wu, Rui.(2012).Electronic band structure, stability, structural, and elastic properties of IrTi alloys.PHYSICA B-CONDENSED MATTER,407,2744-2748.
MLA Chen, Wen-Zhou,et al."Electronic band structure, stability, structural, and elastic properties of IrTi alloys".PHYSICA B-CONDENSED MATTER 407(2012):2744-2748.

入库方式： OAI收割

来源：近代物理研究所

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