Development of a bond-valence based interatomic potential for BiFeO ₃ for accurate molecular dynamics simulations

Keyphrases

• Bond Valence 100%
• Molecular Dynamics Simulation 100%
• BiFeO3 100%
• Interatomic Potential 100%
• Model Potential 40%
• Atomistic Potential 40%
• Temperature Effect 20%
• Phase Transition 20%
• Local Structure 20%
• Density Functional Theory 20%
• Complex Oxides 20%
• Canonical Ensemble 20%
• Paraelectric Phase 20%
• BiFeO3-based 20%
• Domain Wall Energy 20%
• Isobaric-isothermal Ensemble 20%

Chemistry

• Molecular Dynamics 100%
• Interatomic Potential 100%
• Density Functional Theory 33%
• Canonical Ensemble 33%
• Isothermal Ensemble 33%

Physics

• Molecular Dynamics 100%
• Ferroelectricity 33%
• Canonical Ensemble 33%
• Temperature Dependence 33%
• Domain Wall 33%
• Density Functional Theory 33%
• Isothermal Ensemble 33%