Computer molecular-dynamics simulation of the structure of crystal nanomaterials

被引：7

作者：

Sarkisov, P. D. ^{[1
,2
]}

Butusov, O. B. ^{[3
]}

Meshalkin, V. P. ^{[1
,2
]}

Sevast'yanov, V. G. ^{[2
]}

Pashaev, V. B. ^{[3
]}

机构：

[1] Mendeleev Russian Univ Chem Technol, Moscow, Russia

[2] Kurnakov Inst Gen & Inorgan Chem, Moscow, Russia

[3] Moscow State Univ Mech Engn, Moscow, Russia

来源：

THEORETICAL FOUNDATIONS OF CHEMICAL ENGINEERING | 2013年 / 47卷 / 02期

关键词：

Silicon carbide;

D O I：

10.1134/S0040579513020073

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

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. DOI: 10.1134/S0040579513020073

引用

页码：83 / 88

页数：6

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