Ab initio lattice dynamics of complex structures: Computational design of novel materials for hydrogen storage

Keyphrases

• Hydrogen Storage 100%
• Computational Design 100%
• Ab Initio Lattice Dynamics 100%
• Complex Metal Hydrides 33%
• Computational Approach 33%
• Sodium Aluminum Hydride 33%
• Metallic Aluminum 33%
• Scaling Relationship 33%
• Diffusion Process 33%
• Crystal Symmetry 33%
• Alloy Stability 33%
• Point Charge 33%
• Vibrational Entropy 33%
• Phonon Spectrum 33%
• Efficient Calculation 33%
• Phonon Frequencies 33%
• Mg(BH4)2 33%
• Atomic Coordinates 33%

Engineering

• Hydrogen Storage 100%
• Complex Structure 100%
• Charge Density 66%
• Density Perturbation 33%
• Thermodynamic Stability 33%
• Dopants 33%
• Aluminum Metal 33%
• Basis Function 33%
• Diffusion Process 33%
• Stable Phase 33%
• Electrostatics 33%
• Hessian Matrix 33%

Material Science

• Novel Material 100%
• Density 100%
• Lattice Vibration 100%
• Aluminum 50%
• Doping (Additives) 25%
• Hydride 25%
• Metal Hydride 25%
• Crystal Symmetry 25%
• Titanium 25%
• Sodium 25%