Electronic structure and chemical bonding of alpha- and beta-Ta(4)AlC(3) phases: Full-potential calculation

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	Electronic structure and chemical bonding of alpha- and beta-Ta(4)AlC(3) phases: Full-potential calculation; Electronic structure and chemical bonding of alpha- and beta-Ta(4)AlC(3) phases: Full-potential calculation
	W. Lu; X. H. Deng; H. Wang; H. T. Huang; L. L. He
	2008 ; 2008
发表期刊	Journal of Materials Research ; Journal of Materials Research
ISSN	0884-2914 ; 0884-2914
卷号	23 期号:9 页码:2350-2356
摘要	First-principles total-energy and heat of formation calculations oil alpha and beta polymorphs of Ta(4)AlC(3) have been made with a full-potential electronic structure program with the generalized gradient approximation, which shows that a phase is more stable than beta phase. The charge transfer and chemical bonding of the two phases were investigated quantitatively by using Bader's quantum theory of atoms in molecules (AIM). The results show that the bonding between Tal-C2 is stronger in alpha phase than beta phase, which leads to the stability of alpha phase.; First-principles total-energy and heat of formation calculations oil alpha and beta polymorphs of Ta(4)AlC(3) have been made with a full-potential electronic structure program with the generalized gradient approximation, which shows that a phase is more stable than beta phase. The charge transfer and chemical bonding of the two phases were investigated quantitatively by using Bader's quantum theory of atoms in molecules (AIM). The results show that the bonding between Tal-C2 is stronger in alpha phase than beta phase, which leads to the stability of alpha phase.
部门归属	[lu, wei] hong kong polytech univ, dept appl phys, kowloon, hong kong, peoples r china. [deng, xiaohui] henyang normal univ, dept phys, hengyang 421008, peoples r china. [wang, hai; huang, haitao] hong kong polytech univ, dept appl phys, kowloon, hong kong, peoples r china. [he, lianlong] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;lu, w (reprint author), hong kong polytech univ, dept appl phys, kowloon, hong kong, peoples r china;imrwlu@gmail.com ; [lu, wei] hong kong polytech univ, dept appl phys, kowloon, hong kong, peoples r china. [deng, xiaohui] henyang normal univ, dept phys, hengyang 421008, peoples r china. [wang, hai; huang, haitao] hong kong polytech univ, dept appl phys, kowloon, hong kong, peoples r china. [he, lianlong] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;lu, w (reprint author), hong kong polytech univ, dept appl phys, kowloon, hong kong, peoples r china;imrwlu@gmail.com
关键词	Ti3sic2 Ti3sic2 Ta4alc3 Ta4alc3 Polymorphism Polymorphism Deformation Deformation Carbides Carbides Ti4aln3 Ti4aln3 Density Density
URL	查看原文 ; 查看原文
WOS记录号	WOS:000259515900009 ; WOS:000259515900009
引用统计	被引频次：12[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/321006/32999
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. Lu,X. H. Deng,H. Wang,et al. Electronic structure and chemical bonding of alpha- and beta-Ta(4)AlC(3) phases: Full-potential calculation, Electronic structure and chemical bonding of alpha- and beta-Ta(4)AlC(3) phases: Full-potential calculation[J]. Journal of Materials Research, Journal of Materials Research,2008, 2008,23, 23(9):2350-2356, 2350-2356.
APA	W. Lu,X. H. Deng,H. Wang,H. T. Huang,&L. L. He.(2008).Electronic structure and chemical bonding of alpha- and beta-Ta(4)AlC(3) phases: Full-potential calculation.Journal of Materials Research,23(9),2350-2356.
MLA	W. Lu,et al."Electronic structure and chemical bonding of alpha- and beta-Ta(4)AlC(3) phases: Full-potential calculation".Journal of Materials Research 23.9(2008):2350-2356.