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Nanoscience and Technology: An International Journal
ESCI SJR: 0.228 SNIP: 0.484 CiteScore™: 0.37

ISSN Print: 2572-4258
ISSN Online: 2572-4266

Nanoscience and Technology: An International Journal

Formerly Known as Nanomechanics Science and Technology: An International Journal

DOI: 10.1615/NanomechanicsSciTechnolIntJ.v3.i4.10
pages 283-295

QUANTUM-MECHANICAL SIMULATION OF THE ELASTIC PROPERTIES OF TITANIUM CARBIDE AND TUNGSTEN CARBIDE NANOPARTICLES

V. G. Zavodinsky
The Institute of Material Studies, Khabarovsk Scientific Center, Russian Academy of Sciences, 153 Tikhookeanskaya Str., Khabarovsk, 680042, Russia
M. A. Kulik
Institute of Material Science, Khabarovsk Research Center, Far-East Branch of the Russian Academy of Sciences, 8, Vakhov Str, Khabarovsk, 680000, Russia
A. A. Gnidenko
Institute of Material Science, Khabarovsk Research Center, Far-East Branch of the Russian Academy of Sciences, 8, Vakhov Str, Khabarovsk, 680000, Russia

ABSTRACT

Using the method of the density functional theory combined with the method of pseudopotentials, the mechanical properties of titanium carbide nanoparticles having a cubic structure and tungsten carbide nanoparticles with cubic and trigonal geometry have been investigated. Equilibrium atomic configurations of nanoparticles have been obtained and the dependence of elastic modulus on linear deformation has been determined. The magnitude of the elastic modulus depends on the size and geometry of the particles studied. In general, the elastic modulus decreases as the particle size increases.