QUANTUM-MECHANICS STUDY OF THE SURFACE DESTRUCTION OF THE TITANIUM CARBIDE BASED NANOSYSTEMS UNDER THE STRETCHING TENSIONS
( Pp. 20-24)

More about authors
Zavodinsky Victor G. doktor fizikomatematicheskih nauk, professor; veduschiy nauchnyy sotrudnik
Institute of Applied Mathematics of the Russian Academy of Sciences
Khabarovsk, Russian Federation
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Abstract:
The destruction of the TiC nanowire surface under stretching tension was studied with methods of the density functional theory and pseudo-potential. Influence of the surface oxidation and nitridization was investigated as well as influence of the atomic scale scratch. It was shown that oxidation of a smooth TiC surface rules to simplification of the destruction process, while the surface nitridization makes it more stronger. Influence of scratch results in shortening and strengthening of atomic bonds near the scratch, thus destruction of undersurface layer begins at some distance from the scratch, at edges of the nanosystem. Investigation of the TiC surface having the atomic scale scratch shows that such scratch can be healed effectively by atoms of cobalt.
How to Cite:
Zavodinsky V.G., (2015), QUANTUM-MECHANICS STUDY OF THE SURFACE DESTRUCTION OF THE TITANIUM CARBIDE BASED NANOSYSTEMS UNDER THE STRETCHING TENSIONS. Computational Nanotechnology, 1 => 20-24.
Reference list:
H. Hohenberg, W. Kohn. Inhomogeneous electron gas. Phys. Rev. 1964, 136, B864-71.
W. Kohn, J.L. Sham Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 1965, 140, A1133-38.
M. Beckstedte, A. Kley, J. Neugebauer, M. Scheffler. Density functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics. Comp. Phys. Commun. 1997, 107, 187-205.
V.G. Zavodinsky. Small tungsten carbide nanoparticles: Simulation of structure, energetic, and tensile strength. International J. Refract. Met. Hard Mater. 2010, 28, 446-450.
Keywords:
modeling, cracked, surface, titanium carbide.


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