Structural, phonon and thermodynamic properties of fcc-based metal nitrides from first-principles calculations

Keyphrases

• First-principles Calculations 100%
• Thermodynamic Properties 100%
• Structural Properties 100%
• Phonon Properties 100%
• Metal Nitrides 100%
• Local Density Approximation 75%
• Generalized Gradient Approximation 75%
• Gibbs Free Energy 50%
• Phonon Density of States 50%
• Heat Capacity 25%
• Nitrides 25%
• Elevated Temperature 25%
• TiAl 25%
• Lattice Parameter 25%
• Vibrational Contributions 25%
• Calculation of Phase Diagrams (CALPHAD) 25%
• Bond Length 25%
• Bulk Modulus 25%
• Quasi-harmonic Approximation 25%
• Supercell Method 25%
• Lattice Dynamics 25%
• Low Frequency Region 25%
• Al-Zr 25%
• Type Evaluation 25%
• Capacity Energy 25%
• Entropy Energy 25%

Material Science

• Density 100%
• Nitride Compound 100%
• Elastic Moduli 20%
• Lattice Constant 20%
• Lattice Vibration 20%