Electronic structure and structural properties of Ti4AlN3 investigated by ab initio calculations

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	Electronic structure and structural properties of Ti4AlN3 investigated by ab initio calculations; Electronic structure and structural properties of Ti4AlN3 investigated by ab initio calculations
	Z. M. Sun; Y. C. Zhou
	2002 ; 2002
发表期刊	Journal of the Physical Society of Japan ; Journal of the Physical Society of Japan
ISSN	0031-9015 ; 0031-9015
卷号	71 期号:5 页码:1313-1317
摘要	The crystal structure, electronic structure and chemical bonding of Ti4AlN3 have been investigated by ab initio pseudopotential calculations. The equilibrium lattice parameters, atomic positions in the unit cell and bond lengths have been obtained by minimizing the total energy. The differences between the calculated and measured lattice constants are generally less than 1%. The electronic structure of Ti4AlN3 shows a metallic-like character and the 3d states of Ti dominate its electronic conductivity. The chemical bonding in Ti4AlN3 is an anisotropic metallic-covalent-ionic character. Ti-I,II and N atoms form strong covalent ionic bond in the Ti-II-N-II-Ti-I-N-I-Ti-I-NII-TiII-Al unit chain, while the bonding between Tin and Al is relatively weak. The strong covalent and ionic bonding in Ti4AlN3 is responsible for its high modulus and strength, while the metallic bonding results in its metallic properties. This kind of anisotropic bonding character results in the anisotropic properties of Ti4AlN3.; The crystal structure, electronic structure and chemical bonding of Ti4AlN3 have been investigated by ab initio pseudopotential calculations. The equilibrium lattice parameters, atomic positions in the unit cell and bond lengths have been obtained by minimizing the total energy. The differences between the calculated and measured lattice constants are generally less than 1%. The electronic structure of Ti4AlN3 shows a metallic-like character and the 3d states of Ti dominate its electronic conductivity. The chemical bonding in Ti4AlN3 is an anisotropic metallic-covalent-ionic character. Ti-I,II and N atoms form strong covalent ionic bond in the Ti-II-N-II-Ti-I-N-I-Ti-I-NII-TiII-Al unit chain, while the bonding between Tin and Al is relatively weak. The strong covalent and ionic bonding in Ti4AlN3 is responsible for its high modulus and strength, while the metallic bonding results in its metallic properties. This kind of anisotropic bonding character results in the anisotropic properties of Ti4AlN3.
部门归属	chinese acad sci, shenyang natl lab mat sci, inst met res, high performance ceram div, shenyang 110016, peoples r china.;zhou, yc (reprint author), chinese acad sci, shenyang natl lab mat sci, inst met res, high performance ceram div, 72 wenhua rd, shenyang 110016, peoples r china ; chinese acad sci, shenyang natl lab mat sci, inst met res, high performance ceram div, shenyang 110016, peoples r china.;zhou, yc (reprint author), chinese acad sci, shenyang natl lab mat sci, inst met res, high performance ceram div, 72 wenhua rd, shenyang 110016, peoples r china
关键词	Electronic Structure Electronic Structure Chemical Bonding Chemical Bonding Ti4aln3 Ti4aln3 Ab Initio Ab Initio Pseudopotential Calculations Pseudopotential Calculations Anisotropic Bonding Character Anisotropic Bonding Character Titanium-silicon Carbide Titanium-silicon Carbide Liquid Reaction Process Liquid Reaction Process Al-n System Al-n System Thermal-properties Thermal-properties Bonding Properties Bonding Properties Ti3sic2 Ceramics Ti3sic2 Ceramics Bulk Ceramics Bulk Ceramics Temperature Temperature Microstructure Microstructure Ti3gec2 Ti3gec2
URL	查看原文 ; 查看原文
WOS记录号	WOS:000175659800021 ; WOS:000175659800021
引用统计	被引频次：17[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/321006/36417
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. M. Sun,Y. C. Zhou. Electronic structure and structural properties of Ti4AlN3 investigated by ab initio calculations, Electronic structure and structural properties of Ti4AlN3 investigated by ab initio calculations[J]. Journal of the Physical Society of Japan, Journal of the Physical Society of Japan,2002, 2002,71, 71(5):1313-1317, 1313-1317.
APA	Z. M. Sun,&Y. C. Zhou.(2002).Electronic structure and structural properties of Ti4AlN3 investigated by ab initio calculations.Journal of the Physical Society of Japan,71(5),1313-1317.
MLA	Z. M. Sun,et al."Electronic structure and structural properties of Ti4AlN3 investigated by ab initio calculations".Journal of the Physical Society of Japan 71.5(2002):1313-1317.