Synthesizability and Mechanical Properties of High-Entropy Borides: First-Principles and Machine Learning Studies

Abstract

We perform density functional theory (DFT) calculations to investigate five-metal high-entropy borides (HEBs) in the hexagonal AlB$_2$ structure, considering all 126 possible elemental combinations among the nine group 4-6 transition metals (Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W). The entropy forming ability (EFA) descriptor is employed to evaluate their single-phase synthesizability, and the resulting EFA predictions show good agreement with the experimental data for selected HEBs. Mechanical properties are computed using special quasi-random structures. Several mechanically unstable compounds -- primarily those containing Cr -- are also predicted to be less synthesizable. Machine learning (ML) models are developed to analyze the results. This combined ab initio and ML study provides a systematic roadmap for identifying mechanically superior single-phase HEBs.