Journal
EPL
Volume 82, Issue 1, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1209/0295-5075/82/17001
Keywords
-
Categories
Ask authors/readers for more resources
A fitting scheme is proposed to obtain effective potentials from Car-Parrinello molecular-dynamics (CPMD) simulations. It is used to parameterize a new pair potential for silica. MD simulations with this new potential are done to determine structural and dynamic properties and to compare these properties to those obtained from CPMD and a MD simulation using the so-called BKS potential. The new potential reproduces accurately the liquid structure generated by the CPMD trajectories, the experimental activation energies for the self-diffusion constants and the experimental density of amorphous silica. Also lattice parameters and elastic constants of alpha-quartz are well reproduced, showing the transferability of the new potential. Copyright (c) EPLA, 2008.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available