Defect Diffusion Graph Neural Networks for Materials Discovery in High-Temperature Energy Applications

Keyphrases

• High Temperature 100%
• Diffusivity 100%
• Defect Diffusion 100%
• Defect Migration 100%
• Migration Energy 100%
• Energy Applications 100%
• Materials Discovery 100%
• Defect Thermodynamics 100%
• Graph Neural Network 100%
• Temperature Effect 50%
• Material Properties 50%
• Crystal Defects 50%
• Density Functional Theory 50%
• Vacancy Defects 50%
• Computationally Efficient 50%
• Computational Techniques 50%
• Deep Learning Methods 50%
• Technological Applications 50%
• Plethora 50%
• High-throughput Screening 50%
• Vacancy Migration 50%
• Band Energy 50%
• Thermodynamic Kinetics 50%
• Training Data 50%
• Density Functional Theory Analysis 50%
• Stability Properties 50%
• Nudged Elastic Band Method 50%
• Material Performance 50%
• Open Database 50%
• Activation Energy Barrier 50%
• Nudged Elastic Band 50%
• Water Splitting 50%
• Structure-specific 50%
• Efficient Inference 50%
• Surrogate Model 50%
• Host Structure 50%
• Simultaneous Inference 50%
• Transformer Encoder 50%

Material Science

• Density 100%
• Activation Energy 100%
• Diffusivity 100%
• Vacancy Defect 50%
• Materials Property 50%
• Water Splitting 50%
• Crystal Defect 50%