Fcc phase percentage in Cr-Fe-Mn-Ni alloys

Published: 12 June 2023| Version 2 | DOI: 10.17632/58drsrsf8n.2


The dataset for fcc phase percentage, as well as difference between Gibbs 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 with subsequent fitting of the thermodynamic databases and utilizing them in the OpenCalphad calculations. This data is analyzed in the following article: Mark Fedorov, Jan S. Wróbel, Witold Chromiński, Grzegorz Cieślak, Magdalena Płocińska, Krzysztof J. Kurzydłowski, Duc Nguyen-Manh, "Composition stability of single fcc phase in Cr-Fe-Mn-Ni alloys: First-principles prediction and experimental validation", Acta Materialia (2023) 119047, available at https://doi.org/10.1016/j.actamat.2023.119047.


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.


Politechnika Warszawska Wydzial Inzynierii Materialowej, Politechnika Warszawska


Alloy, Monte Carlo Simulation