Molecular dynamics simulation of triaxial compression of C60 and C80 solids

被引：6

作者：

Liu, P ^{[1
]}

机构：

[1] Inst High Performance Comp, Singapore 117528, Singapore

来源：

CARBON | 2006年 / 44卷 / 08期

关键词：

fullerene; molecular simulation; elastic properties;

D O I：

10.1016/j.carbon.2005.12.005

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Present work investigates the triaxial compression behavior of face-centered cubic C-60 and C-80 solids using molecular dynamics simulation. Second-generation empirical bond-order potential governs the atomic interactions within a C-60 or C-80 molecule, whereas van der Waals potential dominates the interactions between C-60 or C-80 molecules. The equilibrium lattice spacings for C-60 and C-80 solids are obtained as 14.26 angstrom and 15.56 angstrom, respectively. Investigation focuses on the effects of. (i) van der Waals potential, (ii) temperature and (iii) loading rate, on the bulk moduli and hydrostatic stress vs. volumetric strain curves Of C-60 and C-80 solids. Our results showed that these properties are dependent on loading rate and the choice of van der Waals potential, but insensitive to temperature change. (C) 2005 Elsevier Ltd. All rights reserved.

引用

页码：1484 / 1490

页数：7

共 23 条

[1] Molecular-dynamics simulations of solid C-60 and C-70 through a spherical two-body potential [J].