Search

Your search keyword '"Li, Hong Fang"' showing total 25 results
Start Over Author "Li, Hong Fang" Publisher elsevier bv
25 results on '"Li, Hong Fang"'

10. First-principles study of TiC(110) surface

Author

Jian-hong Gong, Li Wang, and Li-hong Fang

Subjects
Materials science, Plane (geometry), Relaxation (NMR), Metals and Alloys, Charge density, Geotechnical Engineering and Engineering Geology, Condensed Matter Physics, Molecular physics, Surface energy, Pseudopotential, Chemical bond, Computational chemistry, Materials Chemistry, Slab, Density functional theory
Abstract

The structural and electronic properties of TiC(110) surfaces are calculated using the first-principles total-energy plane-wave pseudopotential method based on density functional theory. The calculated results of structural relaxation and surface energy for TiC(110) slab indicate that slab with 7 layers shows bulk-like characteristic interiors, and the changes of slab occur on the outmost three layers, which shows that the relaxation only influences the top three layers. Meanwhile, the strong Ti-C covalent bonding can be found in the distribution of charge density on the (100) plane. The interlayer Ti-C chemical bonds are reinforced and the outermost interlayer distance is reduced as a result of the charge depletion in the vacuum and the charge accumulations in the interlayer region between the first and second layers. The surface energy of TiC(110) is calculated to be 3.53 J/m 2 .

Published
2012

11. First-principles study of bulk and (001) surface of TiC

Author

Li-hong Fang, Hong-shang Dai, Jian-hong Gong, Li Wang, and De-zhuang Miao

Subjects
Chemistry, Plane (geometry), Relaxation (NMR), Metals and Alloys, Charge density, Geotechnical Engineering and Engineering Geology, Condensed Matter Physics, Surface energy, Pseudopotential, Computational chemistry, Chemical physics, Covalent bond, Materials Chemistry, Slab, Density functional theory
Abstract

The structural and electronic properties of bulk and (001) plane of TiC were investigated by the first-principles total-energy pseudopotential method based on density functional theory. The calculated bulk properties indicate that bonding nature in TiC is a combination of ionicity, covalency and metallicity, in which the Ti-C covalent bonding is the predominate one. The calculated results of structural relaxation and surface energy for TiC(001) slab indicate that slab with 7 layers shows bulk-like characteristic interiors, and the changes of slab occur on the outmost three layers, which shows that the relaxation only influences the top three layers. Meanwhile, the strong Ti-C covalent bonding can be found in the distribution of charge density on the (110) and (001) planes. Ti-C covalent bonding is enhanced by the charge depletion and accumulation in the vacuum and the interlayer region between top two atomic layers.

Published
2010

13. Analysis of human hair to assess exposure to organophosphate flame retardants: Influence of hair segments and gender differences

Author

Qiao, Lin, primary, Zheng, Xiao-Bo, additional, Zheng, Jing, additional, Lei, Wei-Xiang, additional, Li, Hong-Fang, additional, Wang, Mei-Huan, additional, He, Chun-Tao, additional, Chen, She-Jun, additional, Yuan, Jian-Gang, additional, Luo, Xiao-Jun, additional, Yu, Yun-Jiang, additional, Yang, Zhong-Yi, additional, and Mai, Bi-Xian, additional

Published
2016
Full Text
View/download PDF

Catalog

Books, media, physical & digital resources
See catalog results