Linking first-principles energetics to CALPHAD: An application to thermodynamic modeling of the Al-Ca binary system

Physics

• Calculation 100%
• First-Principles 83%
• Phase Diagrams 66%
• Thermodynamics 50%
• Energetics 33%
• Plane Wave 33%
• Electrons 16%
• Crystal Structure 16%
• Ground State 16%
• Entropy 16%
• Liquid Phases 16%
• Pseudopotential 16%
• Utilization 16%
• Subgroups 16%
• Enthalpy 16%

INIS

• energy 83%
• phase diagrams 66%
• thermodynamics 50%
• modeling 33%
• wave propagation 33%
• bcc lattices 16%
• liquids 16%
• applications 16%
• electrons 16%
• equilibrium 16%
• stoichiometry 16%
• crystal structure 16%
• hcp lattices 16%
• ground states 16%
• entropy 16%
• enthalpy of formation 16%
• fcc lattices 16%
• carbon 15 16%