https://doi.org/10.1007/s100510050079
Model of silica glass from combined classical and ab initio molecular-dynamics simulations
Laboratoire des Verres, Université Montpellier II,
cc 69, Place E. Bataillon, 34095 Montpellier, France
Received:
23
March
1999
Revised:
15
July
1999
Published online: 15 February 2000
A Car-Parrinello (CP) molecular dynamics simulation of vitreous silica, combined with classical molecular dynamics, is presented. The equilibration of the liquid, quench and relaxation of the glass are performed classically using the van Beest, Kramer and van Santen (BKS) potential [12] and the resulting configuration (coordinates and velocities) is used as input for the CP simulation. A remarkable stability of the CP dynamics is observed justifying this procedure and validating the BKS potential. Several structural and electronic properties are calculated and compared with experiments.
PACS: 61.43.Fs – Glasses / 71.15.Pd – Molecular dynamics calculations (Car-Parrinello) and other numerical simulations / 61.43.Bn – Structural modeling: serial-addition models, computer simulation
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2000
