Multiscale modeling-driven synthesis of Cu40Zn24Ni24Ag8Hg4 high entropy alloy with antibacterial properties

High-entropy alloys (HEAs) are promising materials across various sectors, yet their potential as antibacterial powders remain underexplored. In this study, we synthesized a novel Cu-Zn-Ni-Ag-Hg-based HEA using CALPHAD and DFT methods coupled with mechanical alloying. The HEA's antibacterial efficacy against Staphylococcus aureus (S. aureus) and Escherichia coli (E. Coli) was systematically evaluated. Computational and experimental analyses confirmed the HEA's single-phase FCC structure. Mechanical alloying for 8 h facilitated the formation of the single-phase HEA, with Ni and Cu initially dissolving into each other, followed by Zn, Ag, and Hg. Antibacterial testing demonstrated minimum inhibitory concentrations of 400 µg/mL for S. aureus and 600 µg/mL for E. coli, highlighting the broad-spectrum antibacterial properties of the synthesized HEA. These results underscore the potential of HEAs in advancing antibacterial materials for biomedical applications.