About HEAPS
HEAPS (High-Entropy Alloy Prediction Software) is a free and user-friendly tool conceived to explore and design high-entropy alloys (HEAs), multicomponent alloys (MAs) and complex concentrated alloys (CCAs) by means of physical and semi-empirical parameters used to describe and predict the phase formation in these novel metallic materials.
The approach is based in establish threshold values of simple physical and semi-empirical parameters (as the enthalpy of mixing, the atomic size mismatch, the electronegativity mismatch, among others) based on experimental data, as Figure 1 depicts. Thus, HEAPS include the calculation of multiple parameters, as well as the respective criteria proposed during the last decade regarding the HEA' phase formation.
Figure 1: SS (alloys containing exclusively solid solution phases) and IM-containing (alloys containing at least one intermetallic phase) classification by means of the enthalpy of mixing (y-axis) and atomic size mismatch (x-axis) in HEAs.
Figure 2: Default interface of HEAPS.
The software possesses two different calculation modes. Firstly, the Single Calculation mode, in which the physical and semi-empirical parameters, as well as the evaluation of several criteria, of single alloy composition, at a particular temperature of evaluation, are computed. Secondly, the Exploration mode allows to calculate the physical and semi-empirical parameters, as well as the different criteria, includes in HEAPS, of multiple alloys. Thus, this calculation mode allows screening thousands of alloys, according to the requirements of the user. Figure 2 depicts the default interface of HEAPS.
HEAPS runs in 64 bits Windows systems. It requires 2 GB of disk space. For downloading, please fill the next form. The package includes the HEAPS Installer file (to use the standalone desktop app the user requires to download the MATLAB Runtime 9.10 from https://es.mathworks.com/products/compiler/matlab-runtime.html, a free set of libraries that does not requires license of MATLAB), and the MATLAB function files (to use them, the user requires a licensed MATLAB version previously installed in its computer). A tutorial for the use of the standalone desktop app can be found here.
For any suggestion, detected errors, or comments, please send us an email at pablo.martin.saint-laurence@upc.edu