Density functional theory-based database development and CALPHAD automation

Keyphrases

• Density Functional Theory 100%
• Calculation of Phase Diagrams (CALPHAD) 100%
• Database Development 100%
• EuTiO3 100%
• Rhombohedral 50%
• First-principles Calculations 50%
• Magnetic Phase Transition 50%
• Software Development 50%
• Phase Diagram 50%
• Cubic Perovskite 50%
• Phonon Dispersion 50%
• BiFeO3 50%
• CALPHAD Modeling 50%
• Phonon Frequencies 50%
• Al-Mg System 50%

Engineering

• Phonon Dispersion 100%
• Alloy Thermodynamics 100%

Material Science

• Density 100%
• Bismuth Ferrite 50%