Computer molecular-dynamics simulation of the structure of crystal nanomaterials
| Autor: | P. D. Sarkisov, V. G. Sevast’yanov, V. B. Pashaev, O. B. Butusov, Valery Meshalkin |
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| Rok vydání: | 2013 |
| Předmět: |
Materials science
General Chemical Engineering Crystal system General Chemistry Crystal structure Nanomaterials Crystal structure prediction Crystal chemistry.chemical_compound Molecular dynamics Crystallography chemistry Chemical physics Condensed Matter::Superconductivity Silicon carbide Melting point |
| Zdroj: | Theoretical Foundations of Chemical Engineering. 47:83-88 |
| ISSN: | 1608-3431 0040-5795 |
| DOI: | 10.1134/s0040579513020073 |
| Popis: | The molecular-dynamics simulation of crystal system of silicon carbide at various temperatures has been performed using methods and programs of computer molecular design. Graphs of radial-distribution functions have been obtained for Si-C pairs of atoms, as well as the configurations of atoms in crystal systems at various temperatures. The dependence of the melting point of the SiC crystal system vs. the characteristics of the initial crystal structure to the approximation of the given Tersoff potential and molecular assembly has been studied at the constant number of particles, pressure, and temperature. |
| Databáze: | OpenAIRE |
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