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.

高熵合金预测软件（High-Entropy Alloys Predicting Software，HEAPS）可从www.rpm.usm.cl下载，是一款易用且免费的工具，旨在通过计算多项物理与半经验参数、评估多组判据以预测高熵合金的相形成规律与力学性能，从而实现高熵合金的探索与设计。该软件支持依据用户自定义的成分规则，对单种合金及合金系列开展性能评估。此外，HEAPS可基于纳入的多项参数与判据的同步评估，从数千种合金中筛选出符合特定微观结构或相组成需求的候选合金。本文简要介绍了当前版本HEAPS所涵盖的参数与判据、算法及其涉及的各项功能。文末提供两个应用案例：其一为使用单次计算模式，评估两种高熵合金的拉夫斯相（Laves phase）形成判据的性能，并将其与实验数据进行对比；其二为使用探索者模式，筛选并设计兼具延展性与轻量化特性的单相耐火高熵合金。