Ab Initio Investigation of Li and Na Migration in Guest-Free, Type i Clathrates

Engineering & Materials Science

• Atoms 80%
• Energy barriers 79%
• Density functional theory 38%
• Crystal structure 33%
• Lithium-ion batteries 27%
• Intermetallics 27%
• Diamonds 25%
• Anodes 24%

Physics & Astronomy

• clathrates 100%
• ionic mobility 19%
• atoms 19%
• electric batteries 13%
• intermetallics 11%
• energy 11%
• anodes 11%
• diamonds 10%
• crystal structure 10%
• density functional theory 9%
• conduction 8%
• ions 6%

Chemical Compounds

• Clathrate 86%
• Energy Barrier 29%
• Ionic Mobility 21%
• Diffusion 19%
• Diamond 14%
• Cubic Space Group 12%
• Hexagonal Space Group 12%
• Anode 11%
• Density Functional Theory 9%
• Crystal Structure 7%