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A first-principles study of dilute solutions of oxygen in titanium

✍ Scribed by G. Boureau; N. Capron; R. Tétot

Book ID
113897559
Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
150 KB
Volume
59
Category
Article
ISSN
1359-6462

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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)