Understanding physical chemistry of Ba_xSr_{1- x} TiO₃using ReaxFF molecular dynamics simulations

Keyphrases

• BaxSr1-xTiO3 100%
• Physical Chemistry 100%
• ReaxFF Molecular Dynamics 100%
• Rutile 66%
• SrTiO3 66%
• Phase Transition Temperature 66%
• Nanodevices 33%
• Temperature Effect 33%
• Molecular Dynamics Simulation 33%
• Ferroelectric Properties 33%
• ReaxFF Reactive Force Field 33%
• Water Molecule 33%
• Quantum Mechanical 33%
• Ferroelectric Phase 33%
• Epitaxially Grown 33%
• Water Adsorption 33%
• Oxygen Vacancy Concentration 33%
• Surface Energetics 33%
• Charge Screening 33%
• Barium Strontium Titanate 33%
• Lattice Mismatch 33%
• Thermal Mismatch 33%

Material Science

• Ferroelectric Material 100%
• Titanium Dioxide 100%
• Strontium 50%
• Barium 50%
• Nanodevice 50%
• Ferroelectricity 50%
• Titanate 50%
• Oxygen Vacancy 50%

Engineering

• Phase Transition Temperature 100%
• Simulation Result 50%
• Energetics 50%
• Titanate 50%
• Oxygen Vacancy 50%
• Terminated Surface 50%
• Drop System 50%