Calculated Phase diagram based on VASP and CASM

 CASM code



Calculated Phase diagram based on VASP and CASM

  I think that Cluster-Assisted Statistical Mechanics (CASM) code developed by Van der Ven Research Group at the University of Michigan [1,2] is very useful toolkit for Materials Science researches. The CASM is a crystallography, data analysis, and simulation toolkit that is used to link first principles electronic structure calculations to thermodynamic and kinetic properties of crystalline materials.

REFERENCE
[1] A. Van der Ven, J. C. Thomas, Qingchuan Xu, B. Swoboda, D. Morgan: Physical Review B, 78 (2008) 104306 .
[2] A. Van der Ven, J. C. Thomas, Qingchuan Xu, J. Bhattacharya,: Mathematics and Computers in Simulation, 80 (2010) 1393.