Fraction of fcc phase in Cr-Fe-Mn-Ni alloys
The dataset for fraction of fcc phase with errors, as well as difference between free energies of formation between fcc and bcc phases in the Cr-Fe-Mn-Ni alloys as a function of composition and temperature, obtained from DFT-based Monte Carlo simulations
Steps to reproduce
First, the databases consisting of 835 fcc structures and 1062 bcc structures have been created and their free energies of formation have been obtained using density functional theory calculations (in VASP). Then, the cluster expansion models for fcc and bcc lattices were developed, producing sets of effective cluster interactions (ECI) for each lattice. Using these ECIs, Monte Carlo simulations for fcc and bcc lattice were performed for a 5%-concentration grid in the whole range of compositions in the Cr-Fe-Mn-Ni system. Differences between free energies of formation for fcc and bcc structures are presented for each point on a grid. Lastly, fcc fractions have been calculated for each point on a grid using common tangent construction and subsequent application of lever rule for various sets of pseudobinary alloys, spanning the whole range of compositions (3 for 3-component alloys and 6 for 4-componenet alloys). Finally, the values presented in the database are obtained after averaging fcc fractions at each point. Standard error of the obtained mean values are also presented.