ICME:First Principles

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Contents

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

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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