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. Doctor of Physics and Mathematics, Professor; leader-researcher at the Khabarovsk Department of the Institute of Applied Mathematicks of the Russian Academy of Sciences. Khabarovsk, Russian Federation. E-mail: vzavod@mail.ru
Institute of Applied Mathematics of the Russian Academy of Sciences
Khabarovsk, Russian Federation
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.


Related Articles

Development of Functional Nanomaterials Based on Nanoparticles and Polymer Nanostructures Pages: 11-17 DOI: 10.33693/2313-223X-2021-8-2-11-17 Issue №19121
Energetics and Elastic Properties of Large Nano-objects: Orbital-free Approach on the Basis of the Density Functional Theory
orbital-free approach all-electron potential density functional theory modeling nanomaterials
Show more
Socio-economic Research Pages: 77-82 DOI: 10.33693/2223-0092-2022-12-6-77-82 Issue №22403
Modeling of a System for Assessing the Sustainability of Regional Development, Taking Into Account the Conditions for the Effective Implementation of Public Administration Regulations and the Functioning of Scientific Institutions
sustainable development assessment system regional development modeling public administration regulations
Show more
14. DIFFERENT Pages: 268-272 Issue №16787
Ontology and graph databases
ontology graph databases knowledge bases modeling
Show more
14. INNOVATION AND INVESTMENT MANAGEMENT Pages: 157-162 Issue №5518
THE ROLE OF MODELING IN THE MANAGEMENT OF COMPETITIVE AND SUSTAINABLE DEVELOPMENT OF INNOVATIVE BUSINESS STRUCTURES
modeling management competitiveness the development of a competitive sustainable development
Show more
REGIONAL AND SECTORAL ECONOMICS Pages: 260-265 Issue №24576
Application of a Nonparametric Method for Assessing the Cointegration of the Indices of Change in Capital Rate, Return on Assets and Labor Productivity
cointegration modeling non-parametric method labor productivity capital-labor ratio
Show more
6. Criminology Pages: 183-186 Issue №3132
Planning and modeling of measures to combat organized crime: features methodologies and perspectives
planning against crime modeling methodology a systematic approach quantitative and qualitative characteristics
Show more
5. Criminal; Criminal enforcement law Pages: 101-109 Issue №4748
Methodological approaches to the construction of the criminal law and criminological models of organized crime
criminal policy organized crime modeling the programme of the fight against crime crime statistics
Show more
5. MATHEMATICAL AND INSTRUMENTAL METHODS OF ECONOMICS Pages: 148-153 Issue №18204
Development of the indicative system for assessing the «happiness» level using global indexes, including human capital
Happiness Index regression analysis correlation modeling forecasting
Show more
MATERIALS SCIENCE AND MATERIALS TECHNOLOGY Pages: 146-150 Issue №11955
MECHANICAL PROPERTIES OF NANOSCALE COATINGS ON THE BASE OF TI, TIN И ZRN
the young's modulus the shear modulus modeling tensile surface cracked
Show more
6. CONDENSED MATTER PHYSICS Pages: 107-113 Issue №9675
COMPUTER MODELING OF SHEAR RUPTURE IN TITANIUM AS THE INITIAL STAGE OF THE HOMOGENEOUS SURFACES FRICTION
modeling the theory of density functional the method of pseudopotential shear destruction Titan
Show more