ICME:First Principles

Key Contacts

• Z.K. Liu (Penn St.) - CALPHAD, ESPEI
• C. Wolverton (NU) - First Principles calculations (Density Functional Theory)
• B. Ghaffari (Ford) - First-Principles calculations/Interfacial energies
• N. Kulkarni (ORNL) - Diffusion database

Cyberinfrastructure Needs

• ESPEI available through the code repository
• Web repository of ESPEI data
• Integration of ESPEI with the data repository
• Repository of diffusitives and interfacial energies data

Expected inputs

• CALPHAD: all sorts of thermodynamic data and phase diagram data (first-principles, experimental, and literature)
• Diffusion measurements: thermodynamic equilibrium, vacancy wind/correlation terms

Expected outputs

• CALPHAD: phase diagram information,formation enthalpies, entropies, mixing solutions, ...
• Database of diffusion constants for Mg-Al-Zn-Mn systems (DICTRA, phase-field)
• Interfacial and strain energies (phase-field)

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