New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica

Antoine Carre (1) , Juergen Horbach , Simona Ispas (1) , Walter Kob (1)

1 LCVN - Laboratoire des colloïdes, verres et nanomatériaux

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.

Domaines: Systèmes désordonnés et réseaux de neurones [cond-mat.dis-nn]; Science des matériaux [cond-mat.mtrl-sci]

Antoine Carre, Juergen Horbach, Simona Ispas, Walter Kob. New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica. EPL - Europhysics Letters, 2008, 82 (1), pp.17001. ⟨10.1209/0295-5075/82/17001⟩. ⟨hal-00364973⟩