he SFE-TOOL software automates the calculation of the temperature-dependent stacking-fault energy (SFE) in paramagnetic random alloys, such as austenitic steels, following the calculational procedure presented by Reyes-Huamantinco et al. [1]. The calculations make use of Density Functional Theory (DFT), via the EMTO first-principles code, and the Monte-Carlo (MC) method. The software can be easily installed on any computational platform because it is written in Python programming language. It includes a graphical user interface (GUI) that allows for full control of the parameters of the DFT calculation, as well as management of the parallel jobs submitted to a supercomputer, and analysis of the results. The only necessary input is the thermal lattice expansion, usually measured using X-ray diffraction (XRD). The SFE-TOOL not only calculates the SFE but also the fcc-hcp phase stability (phase diagram) and the magnetic properties taking into consideration the longitudinal spin-fluctuations in the paramagnetic state, which allows to investigate the way moment-volume coupling determines the phase stability of the alloys and their SFE.

[1] A. Reyes-Huamantinco, P. Puschnig, C. Ambrosch-Draxl, O. Peil and A. Ruban, Physical Review B 86, 060201(R) (2012), dx.doi.org/10.1103/PhysRevB.86.060201