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

Published: 17 May 2022| Version 1 | DOI: 10.17632/dzcs9jgxn9.1
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Description

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.

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Condensed Matter Physics, Computational Physics, Microstructure

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