New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica
Carre, Antoine and Horbach, Jürgen and Ispas, Simona and Kob, Walter (2008) New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica. Europhysics Letters, 82, p. 17001.
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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.
|Title:||New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica|
|Journal or Publication Title:||Europhysics Letters|
|In ISI Web of Science:||Yes|
|Page Range:||p. 17001|
|Keywords:||molecular dynamics calculations (Car-Parrinello) and other numerical simulations, density functional theory, local density approximation, gradient and other corrections, glasses, computer simulation of liquid structure|
|HGF - Research field:||Aeronautics, Space and Transport|
|HGF - Program:||Space|
|HGF - Program Themes:||W FR - Forschung unter Weltraumbedingungen|
|DLR - Research area:||Space|
|DLR - Program:||W FR - Forschung unter Weltraumbedingungen|
|DLR - Research theme (Project):||W - Vorhaben Materialwissenschaftliche Forschung (old)|
|Institutes and Institutions:||Institute of Materials Physics in Space|
|Deposited By:||Dr.rer.nat. Jürgen Horbach|
|Deposited On:||16 May 2008|
|Last Modified:||27 Apr 2009 14:57|
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