6533b855fe1ef96bd12b11bf
RESEARCH PRODUCT
Structure and dynamics of B2O3 melts and glasses: From ab initio to classical molecular dynamics simulations
Christoph SchererChristoph SchererJürgen HorbachFriederike SchmidMartin Letzsubject
Materials scienceGeneral Computer ScienceDynamics (mechanics)Ab initioStructure (category theory)General Physics and Astronomy02 engineering and technologyGeneral Chemistry010402 general chemistry021001 nanoscience & nanotechnology01 natural sciences0104 chemical sciencesCondensed Matter::Materials ScienceComputational MathematicsMolecular dynamicsInteraction potentialMechanics of MaterialsChemical physicsBoron oxidePhysics::Atomic and Molecular ClustersGeneral Materials SciencePhysics::Chemical Physics0210 nano-technologydescription
Abstract Boron oxide (B2O3) is investigated by a combination of ab initio (DFT-based) molecular dynamics (MD) simulations and classical MD simulations. From the trajectories of the ab initio MD simulation, we derive a three-body interaction potential which is used in classical MD simulations to study various structural and dynamic properties on larger time and length scales than possible in the ab initio simulations. Differences and similarities to the structure and dynamics of other network glass formers such as SiO2 and GeO2 are discussed. Moreover, various properties as obtained from the simulations are compared to those from experiments of B2O3.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2019-03-01 | Computational Materials Science |