TTK -- An automated cluster expansion code for first-principles phase diagram prediction based up on "reliable cluster expansions" (see Publications Phys. Rev. Lett. 92, 255702 (2004).)

Developers: Teck L. Tan, N.A. Zarkevich, D.D. Johnson

Code Downloadable end of 2008: (Software Archive)

• TTK Version 1: Multicomponent Alloys. (2005-present)
  • Automated calculation of CE correlation functions.
  • Automated submission of DFT calculations*.
    *Storage of DFT to Database (2005), see data.mse.uiuc.edu.
  • Automated fitting to DFT and iterative convergence of reliable CE.
  • Groundstate search over millions of potential configurations.
  • General lattice Monte Carlo package for Phase Diagram calculation.
  • Rapid estimation of Phase Diagrams by accurate mean-field methods. (2008)