Crystal Lattice Structure Prediction of Fe-Based Compounds by a Molecular Dynamics Method

Keyphrases

• First-principles Method 100%
• Crystal Lattice 100%
• Fe-based 100%
• CRISTAL 100%
• Global Minimum 100%
• Lattice Structure 100%
• Fe-based Compounds 100%
• Molecular Dynamics Method 100%
• Structure Prediction 100%
• Molecular Dynamics 50%
• Giant Saturation Magnetization 50%
• Energy Minimization 50%
• Local Minima 50%
• Atomic Ratio 50%
• Stress Conditions 50%
• Minimum Energy 50%
• Computational Efficiency 50%
• Simulated Annealing Method 50%
• Hard Magnets 50%
• Rare-earth Permanent Magnets 50%
• Magnetic Compounds 50%
• Intrinsic Magnetic Properties 50%
• Minimum Search 50%
• Dynamic Basis 50%
• New Compositions 50%
• Local Energy Minima 50%
• Element Free 50%

Material Science

• Magnetic Property 100%
• Simulated Annealing 100%
• Crystal Structure 100%
• Structure Prediction 100%