6533b827fe1ef96bd128656e
RESEARCH PRODUCT
New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica
Jürgen HorbachJürgen HorbachWalter KobSimona IspasAntoine CarreAntoine Carresubject
Car–Parrinello molecular dynamicsMaterials sciencemolecular dynamics calculations (Car-Parrinello) and other numerical simulationsTransferabilityGeneral Physics and AstronomyFOS: Physical sciences02 engineering and technologyglasses01 natural sciencesMolecular physicsMolecular dynamicsLattice (order)0103 physical sciences[PHYS.COND.CM-DS-NN]Physics [physics]/Condensed Matter [cond-mat]/Disordered Systems and Neural Networks [cond-mat.dis-nn]010306 general physicsdensity functional theoryCondensed Matter - Materials Sciencegradient and other correctionsMaterials Science (cond-mat.mtrl-sci)Disordered Systems and Neural Networks (cond-mat.dis-nn)computer simulation of liquid structureCondensed Matter - Disordered Systems and Neural Networks021001 nanoscience & nanotechnologylocal density approximation[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]Amorphous silica0210 nano-technologyPair potentialdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-01-01 |