Orbital-free density functional theory study of crystalline Li-Si alloys

Physics & Astronomy

• density functional theory 51%
• orbitals 47%
• kinetic energy 44%
• functionals 41%
• flux density 35%
• decomposition 25%
• silicon 17%
• adsorption 17%
• energy of formation 11%
• electric batteries 11%
• bulk modulus 11%
• anodes 9%
• elastic properties 8%
• scaling 7%
• ground state 7%
• energy 6%
• characterization 6%
• cells 6%
• atoms 5%
• ions 5%
• electrons 4%
• interactions 4%
• simulation 4%

Engineering & Materials Science

• Density functional theory 100%
• Crystalline materials 70%
• Kinetic energy 59%
• Silicon 26%
• Decomposition 24%
• Adsorption 21%
• Ground state 16%
• Elastic constants 15%
• Lithium-ion batteries 11%
• Atoms 11%
• Electrons 11%
• Anodes 10%
• Elastic moduli 9%

Chemical Compounds

• Kinetic Energy 64%
• Alloy 46%
• Density Functional Theory 41%
• Lithiation 24%
• Adsorption Energy 23%
• Decomposition 21%
• 100-2 15%
• Elasticity Constant 15%
• Bulk Modulus 15%
• Ground State 8%
• Anode 8%
• Simulation 7%
• Volume 6%
• Environment 6%
• Electron Particle 6%
• Energy 5%
• Surface 3%