Finite-temperature thermodynamic and vibrational properties of Al-Ni-Y compounds via first-principles calculations

Keyphrases

• First-principles Calculations 100%
• Finite Temperature 100%
• Thermodynamic Properties 100%
• Via-first 100%
• Vibrational Properties 100%
• Al-Ni 100%
• Room Temperature 33%
• Enthalpy of Formation 33%
• Ternary Compound 33%
• Density Functional Theory 33%
• Electronic Density of States 33%
• Total Energy 33%
• Generalized Gradient Approximation 33%
• Quasi-harmonic Approximation 33%
• Electronic Degrees of Freedom 33%
• Supercell Method 33%
• Electronic Contribution 33%
• Group Structure 33%
• Projector Augmented Wave Method 33%
• Lattice Vibration 33%
• Via Density 33%
• Atomic Arrangement 33%
• Ground State Structure 33%
• Prototype Structure 33%
• Vibration Effect 33%
• Y-systems 33%
• Vibrational Degree of Freedom 33%
• Pseudopotential Method 33%

Chemistry

• First Principle 100%
• Finite-Temperature 100%
• Density of State 50%
• Density Functional Theory 50%
• Ambient Reaction Temperature 50%
• Ground State 50%
• Space Group 50%
• Enthalpy of Formation 50%
• Pseudopotential 50%
• Spin Polarization 50%
• Generalized Gradient Approximation 50%

Material Science

• Density 100%
• Spin Polarization 50%
• Lattice Vibration 50%