All-Electron Mixed-Basis Calculation of Structurally Optimized Titanium Nitride Clusters
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- Bae Young-Cho
- CODEC Co., Ltd.
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- Osanai Hiroki
- CODEC Co., Ltd.
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- Ohno Kaoru
- Department of Physics, Faculty of Engineering, Yokohama National University
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- Sluiter Marcel
- Institute for Materials Research, Tohoku University
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- Kawazoe Yoshiyuki
- Institute for Materials Research, Tohoku University
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Abstract
Ab initio total energy calculations based on the local density approximation (LDA) and the adiabatic approximation has attracted considerable attention as a conceptually new method. It is capable of describing dynamically the stability and reactivity of clusters, surfaces and bulk materials at finite temperatures, in principle, without using any adjustable parameters. Consequently, Ohno et al. have developed the all-electron mixed-basis approach which is applicable to the molecular dynamics of objects in any atomic environment. Titanium Nitride has unique features, such as self-lubricity, high wear resistance, high melting point, and high hardness, and the application to artificial bone and cutting tools, among others, is expected. We calculated optimized structures of titanium nitride micro clusters and compared these with silicon nitride which is tetravalent also. Both TiN2 and SiN2 clusters form isosceles triangles. The Ti–N bondlengths in TiN and TiN2 are much shorter than in the bulk.
Journal
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- MATERIALS TRANSACTIONS
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MATERIALS TRANSACTIONS 43 (3), 482-484, 2002
The Japan Institute of Metals and Materials
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Details 詳細情報について
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- CRID
- 1390001204246918656
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- NII Article ID
- 10012321699
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- NII Book ID
- AA1151294X
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- COI
- 1:CAS:528:DC%2BD38XjsFGrs7c%3D
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- ISSN
- 13475320
- 13459678
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- HANDLE
- 10097/52252
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- NDL BIB ID
- 6111122
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- Text Lang
- en
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- Data Source
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- JaLC
- IRDB
- NDL
- Crossref
- CiNii Articles
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- Abstract License Flag
- Disallowed