HEAPS: A user-friendly tool for the design and exploration of high-entropy alloys based on semi-empirical parameters

The High-Entropy Alloys Predicting Software (HEAPS) (available for download at www.rpm.usm.cl) is a user-friendly and free tool conceived to explore and design high-entropy alloys through the calculation of several physical and semi-empirical parameters and the evaluation of multiple criteria addressing the prediction of their phase formation and mechanical properties. Thus, the software allows the evaluation of individual alloys and series of alloys according to certain user-defined composition rules. Additionally, HEAPS allows screening among thousands of alloys, aiming for particular microstructures or phases, based on the simultaneous evaluation of the several parameters and criteria included. This article presents a brief description of the parameters and criteria included in the current version of HEAPS, the algorithm, and the different functions involved in it. Lastly, two use cases are presented: i) using the Single Calculation mode to evaluate the performance of the criteria regarding the formation of the Laves phase in two high-entropy alloys and contrasting it with experimental data, and ii) using the Explorer mode, to screen and design ductile and light-weight single-phase refractory high-entropy alloys. Program summary Program title: High-Entropy Alloys Predicting Software CPC Library link to program files: https://doi.org/10.17632/dzcs9jgxn9.1 Developer's repository link: www.rpm.usm.cl Licensing provisions: Creative Commons CCO Programming language: MATLAB Nature of problem: The high-entropy alloys' field comprises an enormous amount of different alloy compositions and a rich variety of microstructures that determines their mechanical, electrochemical, and functional properties. Thus, tools for screening and designing high-entropy alloys are fundamental for a more efficient experimental exploration. The available methods regarding these aspects exhibit several restrictions, including, complex and time-consuming computation routines, closed-source codes, and paid software and/or databases. Solution method: HEAPS is a free, user-friendly, and open-source software conceived to explore and design high-entropy alloys, based on the use of physical and semi-empirical parameters, as well as the criteria available on literature, regarding the phase formation and mechanical properties of these metallic materials. Additionally, HEAPS can be used in conjunction with the other available approaches. Additional comments: HEAPS summarizes most of the semi-empirical parameters and criteria proposed during the last fifteen years regarding the phase formation and mechanical properties prediction of high-entropy alloys. Additionally, HEAPS allows evaluating multiple criteria simultaneously, introducing a new strategy for screening and exploring high-entropy alloys, aiming for particular phases, microstructures, or mechanical properties. (C) 2022 The Author(s). Published by Elsevier B.V.

Automated summary

HEAPS is a user-friendly and free software that predicts the phase formation and mechanical properties of high-entropy alloys through the calculation and evaluation of various parameters and criteria. It allows the evaluation and screening of individual and series of alloys based on user-defined rules.