ISSN:
1434-6036
Keywords:
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
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract: 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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s100510050079
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