First-principles calculation of self-diffusion coefficients

Keyphrases

• First-principles Calculations 100%
• Self-diffusion Coefficient 100%
• Entropic Contribution 100%
• Density Functional Calculations 50%
• Quantitative Characterization 50%
• Diffusion Coefficient 50%
• Vacancy Formation 50%
• First-principles Method 50%
• Illustrative Case 50%
• Via Transition 50%
• Transition State Theory 50%
• Atomic Migration 50%
• Diffusion Parameters 50%
• Energetic Contribution 50%
• Migration Energy 50%

Chemistry

• First Principle 100%
• Self-Diffusion Coefficient 100%
• Transition State Theory 50%
• Energetics 50%
• Face-Centered Cubic Crystal System 50%
• formation 50%
• Density Functional Theory 50%

Material Science

• Self-Diffusion 100%
• Diffusivity 100%
• Density 50%