1-1(81) 2014 MATHEMATICS AND MECHANICS
V. V. Ogorodnikov
Computer Modeling of Atomic Mechanisms of Refractory Carbides Deformation and Fracturing by Molecular Dynamics Method
In the paper, a model of interatomic interactions in refractory carbides of d-transition metals is developed. The model effectively utilizes a molecular dynamics method for virtual testing of strength of nanocrystals under different types of loading and in a wide range of temperatures. Parameters are obtained in a form of pair potentials, and, as an example, the linear stretching of titanium carbide nanocrystals up to destruction at 300, 1000, and 2000 K is calculated. Types of destruction and changes of interatomic interaction energies during destruction are presented. The proposed method seems to be prospective for studying of atomic mechanisms of nanomaterial deformation and fracturing.
DOI 10.14258/izvasu(2014)1.1-22
Key words: refractory carbides, deformation, fracture, modeling, molecular dynamics
Full text at PDF, 587Kb. Language: Russian.
|