Computer Simulation of Core Structure of Screw Dislocations in C60 Crystals Using Girifalco Potential
- 1 May 1998
- journal article
- Published by IOP Publishing in Japanese Journal of Applied Physics
- Vol. 37 (5R) , 2608-2609
- https://doi.org/10.1143/jjap.37.2608
Abstract
The equilibrium molecular configuration around a 1/2[101] screw dislocation in C60 crystals in a fcc phase was calculated by means of molecular dynamics. The molecules were assumed to be rigid and the spherical intermolecular potential derived by Girifalco was utilized. The dislocation was found to dissociate into two Shockley partials. The partial dislocation had a spreadout core and the width of the Burgers vector density at the half-peak height reached 13 times the magnitude of the Burgers vector.Keywords
This publication has 9 references indexed in Scilit:
- Density functional theory for the phase diagram of rigidmoleculesPhysical Review E, 1996
- Slip systems in C 60 single crystalsApplied Physics Letters, 1995
- Brillouin-scattering determination of the elastic constants of epitaxial fccfilmPhysical Review B, 1995
- Temperature dependence of the microhardness ofcrystalsPhysical Review B, 1994
- Does C60 have a liquid phase?Nature, 1993
- Prediction of the phase diagram of rigidmoleculesPhysical Review Letters, 1993
- On the mechanical properties of C60 fullerite crystalsApplied Physics A, 1993
- Molecular properties of fullerene in the gas and solid phasesThe Journal of Physical Chemistry, 1992
- Application of the Morse Potential Function to Cubic MetalsPhysical Review B, 1959