Corrections to binary enthalpies and elemental data in HEAPS software for reliable high-entropy alloy design

Abstract

We report critical corrections to the foundational data_base.m file used in the HEAPS software (P. Martin et al., Comput. Phys. Commun. 278 (2022) 108,398) for high-entropy alloy design. Our updates specifically rectify erroneous transcriptions of binary mixing enthalpies (DHm) and correct systematic misalignments in elemental property values where data was inadvertently shifted, affecting approximately ten elements. These essential corrections preserve HEAPS’ original functionality while significantly enhancing the accuracy and reliability of its alloy design predictions. The validated datasets have been openly provided for direct implementation by users.