6533b852fe1ef96bd12aaa9d
RESEARCH PRODUCT
Piezoelectric coefficients by molecular dynamics simulations in the constant stress ensemble: A case study of quartz
Daniel HerzbachMartin H. Müsersubject
Materials scienceComputationGeneral Physics and AstronomyEstimatorMechanicsPolarization (waves)PiezoelectricityForce field (chemistry)Condensed Matter::Materials ScienceMolecular dynamicsHardware and ArchitectureConstant stressStatistical physicsQuartzdescription
Piezoelectric (strain) coefficients dij of quartz are calculated in terms of molecular dynamics as a function of pressure and temperature. We review the necessary formulas for the computation of electromechanical materials coefficients obtained at constant stress and temperature, and discuss how to overcome complications of the definition of polarization variations due to fluctuating box geometries. A method is employed suppressing significantly stochastic fluctuations of the estimators for piezoelectric coefficients. A recently suggested force field for the simulation of SiO2 reproduces available experimental data quite accurately. Predictions are made for the pressure dependence of dij of quartz.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2006-01-01 | Computer Physics Communications |