Electronic structure, lattice constant, optical and mechanical properties for NaCl-structured Ti-Al-N by density functional theory

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	Electronic structure, lattice constant, optical and mechanical properties for NaCl-structured Ti-Al-N by density functional theory
	Y. Y. Teng; S. L. Zhu; F. Y. Zhang; M. S. Li; F. H. Wang; W. T. Wu
	2005
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	358 期号:1-4 页码:77-85
摘要	The electronic structure, lattice constant, optical and mechanical properties of NaG-structured Ti-Al-N compounds were studied by density functional theory with the plane wave pseudopotential method. The calculation results indicated that in a NaCl-structured TiN containing dilute solvent Al, the calculated forming energy of the paired defects of substitute Al for Ti + N vacancy is - 1.7325 eV per pair of defects, while that of the paired defects of substitute Al for N + Ti vacancy is - 10.62 eV per pair of defects. In other words, the energetically preferred occupation sites of A] atoms are Ti sites. In relation to the reference system of TiN, the substitute Al atoms for Ti increased the charge transfer to N atoms, while Al for N decreased it. On the other hand, the substitute Al for Ti exhibits cationic while those for N exhibit anionic. The addition of Al into the cubic TiN resulted in much universe feature of the refractory index in the visible light regime. The calculated reflectivity indicates that TiN is colorful while (Ti3Al)N-4 is gray. The smaller lattice constant, lower elastic properties (the elastic tensor, bulk modulus and Young modulus) and higher hardness of NaCl-structure (Ti3Al)N-4\, than those of TiN, were discussed in terms of effects of the substitute Al for Ti on its electronic structure. (c) 2005 Elsevier B.V. All rights reserved.
部门归属	chinese acad sci, inst met res, state key lab corrosion & protect, shenyang 110016, peoples r china.;teng, yy (reprint author), chinese acad sci, inst met res, state key lab corrosion & protect, wenchui rd 62, shenyang 110016, peoples r china;yyteng@imr.ac.cn
关键词	Density Functional Theory Ti-al-n Compound Electronic Structure Mechanical Properties Optical Properties Population Analysis Films Bulk Microstructure Deposition Coatings Crystal Surface Growth
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WOS记录号	WOS:000228603800012
引用统计	被引频次：6[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/321006/35055
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Y. Teng,S. L. Zhu,F. Y. Zhang,et al. Electronic structure, lattice constant, optical and mechanical properties for NaCl-structured Ti-Al-N by density functional theory[J]. Physica B-Condensed Matter,2005,358(1-4):77-85.
APA	Y. Y. Teng,S. L. Zhu,F. Y. Zhang,M. S. Li,F. H. Wang,&W. T. Wu.(2005).Electronic structure, lattice constant, optical and mechanical properties for NaCl-structured Ti-Al-N by density functional theory.Physica B-Condensed Matter,358(1-4),77-85.
MLA	Y. Y. Teng,et al."Electronic structure, lattice constant, optical and mechanical properties for NaCl-structured Ti-Al-N by density functional theory".Physica B-Condensed Matter 358.1-4(2005):77-85.