Atomistic simulations of copper oxidation and Cu/Cu₂O interfaces using charge-optimized many-body potentials

Keyphrases

• Atomistic Simulation 100%
• Many-body Potentials 100%
• Copper(II) Oxide 100%
• Molecular Oxygen 66%
• Anions 33%
• Elastic Properties 33%
• Molecular Dynamics Simulation 33%
• Enthalpy of Formation 33%
• Systems-based 33%
• Surface Energy 33%
• Metal Surface 33%
• Cohesive Energy 33%
• Variable Charge 33%
• Metallic Phase 33%
• Atomic Polarizability 33%
• Bond Dissociation Energy 33%
• Training Set 33%
• Dipole Model 33%
• Point Dipole 33%
• Oxide Phase 33%
• Cu(111) 33%
• Partial Charges 33%
• Metallic Copper 33%
• Oxide Systems 33%
• Computational Data 33%
• Tersoff 33%

Chemistry

• Dioxygen 100%
• Copper(II) Oxide 100%
• Atomistic Simulation 100%
• Many-Body Potential 100%
• Molecular Dynamics 50%
• Cohesive Energy 50%
• Enthalpy of Formation 50%
• Elastic Property 50%
• Dissociation Energy 50%
• Interfacial Energy 50%
• Lagrangian 50%
• Copper Oxide 50%
• Polarizability 50%

Material Science

• Oxide Compound 100%
• Oxidation Reaction 100%
• Elastic Property 50%
• Metal Surface 50%
• Surface Energy 50%