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Atomistic properties of helium in hcp titanium: A first-principles study

โœ Scribed by Yong-li Wang; Shi Liu; Li-jian Rong; Yuan-ming Wang

Book ID
108187064
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
340 KB
Volume
402
Category
Article
ISSN
0022-3115

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Surface properties of titanium nitride:
Surface properties of titanium nitride: A first-principles study
โœ Chao Wang; Yongbing Dai; Haiyan Gao; Xiaoming Ruan; Jun Wang; Baode Sun ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 467 KB

The low-index surfaces of TiN are calculated using the first-principles method based on density functional theory. It is found that the relaxation effect is mainly localized in the outmost three layers for all surfaces, and the distance reduction of the outmost interlayer for the N-terminated (111)