Ref HAL: hal-00364973_v1
Ref Arxiv: 0802.2421
DOI: 10.1209/0295-5075/82/17001
WoS: 000255369300018
Ref. & Cit.: NASA ADS
Exporter : BibTex | endNote
91 Citations
Résumé:

A fitting scheme is proposed to obtain effective potentials fromCar-Parrinello molecular dynamics (CPMD) simulations. It is used toparameterize a new pair potential for silica. MD simulations with this newpotential are done to determine structural and dynamic properties and tocompare these properties to those obtained from CPMD and a MD simulation usingthe so-called BKS potential. The new potential reproduces accurately the liquidstructure generated by the CPMD trajectories, the experimental activationenergies for the self-diffusion constants and the experimental density ofamorphous silica. Also lattice parameters and elastic constants of alpha-quartzare well-reproduced, showing the transferability of the new potential.

Commentaires: 6 pages, 5 figures