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Generation of Realistic Amorphous Al2O3 And ZrO2 Samples By Hybrid Classical and First-Principle Molecular Dynamics Simulations
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2008
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EngineeringMaterial SimulationSolid-state ChemistryComputational ChemistryChemistryMolecular DynamicsCalcium AluminateMolecular SimulationMolecular Dynamics ApproachRealistic Amorphous Al2o3Materials ScienceSolid-state IonicZro2 SamplesPhysical ChemistryQuantum ChemistryHybrid ClassicalAmorphous MetalNatural SciencesApplied PhysicsCondensed Matter PhysicsRealistic Amorphous SamplesAmorphous SolidChemical Thermodynamics
Realistic amorphous samples of a-Al2O3 and a-ZrO2 were generated by a hybrid classical and density functional theory (DFT) "melt and quench" molecular dynamics approach. The generated samples demonstrated good correlation with reference experimental and simulated properties.