Ab initio design of Zr-based bulk metallic glass for high-strength and optical coating applications

Abstract

This study provides a comprehensive examination of the Zr₄₁Ti₁₄Cu_12.5Ni₉Be_22.5C₁ bulk metallic glass (BMG), utilizing a combination of melt-quench molecular dynamics and density functional theory (DFT) calculations. Crucially, the structural model’s reliability was confirmed, as the agreement with experimental density and bond lengths was close. The atomic arrangement exhibited order on both short and medium scales, with Zr-centered polyhedra playing a dominant role, which appears to be linked to its mechanical strength and thermal resistance. Our mechanical testing revealed significant stiffness, ductility, and a high ultimate tensile strength. Furthermore, calculations of optical properties, notably the refractive index, dielectric function, and absorption spectra, suggest that it could be beneficial in optoelectronics. Analysis of the band structure and DOS suggests semiconducting traits, reinforcing its potential across several functions. This study provides key insights into how atomic structure influences properties in BMGs, making this Zr-based alloy a strong choice for applications such as coatings, components in MEMS, and potentially solar cells, where a combination of mechanical robustness, thermal stability, and specific optical characteristics is required.