Self diffusion parameters from non-empirical pair potentials

Keyphrases

• Diffusion Parameters 100%
• Self-diffusion 100%
• Pair Potential 100%
• Empirical Pair Potential 100%
• First-principles 50%
• Directional Dependence 50%
• Energy Parameters 50%
• Lennard-Jones Potential 50%
• Vibration Frequency 50%
• Vacancy Formation Energy 50%
• Nonempirical Calculations 50%
• Vacancy Migration Energy 50%
• Jump Probability 50%
• Electronic Structure of Solids 50%

Chemistry

• Self-Diffusion 100%
• Pair Potential 100%
• Face-Centered Cubic Crystal System 66%
• First Principle 33%
• Electronic State 33%
• Energy Parameter 33%
• Lennard-Jones Potential 33%
• Linear Muffin-Tin Orbital Method 33%