Ab initio based multiscale modeling of alloy surface segregation

Keyphrases

• Multiscale Modeling 100%
• Alloy Surface 100%
• Surface Segregation 100%
• Reactive Force Field 33%
• Temperature Effect 33%
• Major Components 33%
• Finite Temperature 33%
• Chemical Reaction 33%
• Transport Processes 33%
• Model Prediction 33%
• Energy Analysis 33%
• Ferroaluminum 33%
• Surface Composition 33%
• Monte Carlo Molecular Dynamics 33%
• Binary Alloy 33%
• First-principles Density Functional Theory 33%
• Fully Integrated 33%
• Prediction Skill 33%
• Segregation Mechanism 33%
• Simulation Scheme 33%
• Multicomponent Alloys 33%

Engineering

• Multiscale Modeling 100%
• Multiscale Model 100%
• Major Component 50%
• Transport Process 50%
• Model Prediction 50%
• Alloy System 50%
• Binary Alloy 50%
• Prediction Capability 50%

Material Science

• Density 50%
• Surface Structure 50%
• Binary Alloy 50%