Physics – Condensed Matter – Disordered Systems and Neural Networks
Scientific paper
2008-02-18
Physics
Condensed Matter
Disordered Systems and Neural Networks
6 pages, 5 figures
Scientific paper
10.1209/0295-5075/82/17001
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.
Carré Antoine
Horbach Juergen
Ispas Simona
Kob Walter
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