Pressure-Dependent Structural, Mechanical, and Thermal Behavior of Zr₅₀.₅Ti₄.₈Cu₁₉.₀Ni₁₁.₄Al₁₄.₃ Bulk Metallic Glass: A DFT and Equation of State Study

Srivastava, Abhay Prakash; Pandey, Brijesh Kumar; Shanker, Advika

doi:10.22036/pcr.2025.552725.2766

Pressure-Dependent Structural, Mechanical, and Thermal Behavior of Zr₅₀.₅Ti₄.₈Cu₁₉.₀Ni₁₁.₄Al₁₄.₃ Bulk Metallic Glass: A DFT and Equation of State Study

Document Type : Regular Article

Authors

Abhay Prakash Srivastava ¹

Brijesh Kumar Pandey ²

Advika Shanker ³

¹ Madan Mohan Malviya University of Technology, Gorakhpur, Uttar Pradesh, India

² Department of Physics & Material Science, Madan Mohan Malviya University of Technology, Gorakhpur (UP), India

³ Loreto Convent Intermediate College, Lucknow

https://doi.org/10.22036/pcr.2025.552725.2766

Abstract

In this study, we analyzed the properties of Zr-based metallic glass using Density Functional Theory and the equation of state. The alloy exhibits uniform volume shrinkage at high pressure and increasing bulk, shear, and Young's moduli, confirming that mechanical integrity and stiffness are maintained to high pressure. The Poisson’s ratio is also nearly unchanged, suggesting the ductility is extended. The volume thermal expansion coefficient declines linearly, indicating that more anharmonic lattice vibrations are avoided. The pair distribution functions further confirm the amorphous structure and strong Zr–Zr and Zr–Cu correlations. Meanwhile, both the total and partial density of states show the dominant Zr and Ni d-states near the Fermi level, consistent with metallic conductivity. The electron localization function (ELF) indicates the presence of localized and delocalized regions in conjunction with metallic–covalent bonding. These data provide evidence that the DFT–EOS model can adequately predict the high-pressure response of BMGs and that the alloy can be utilized in high-strength, thermally sound, structural, and functional design in some extreme cases. This study is a comparative, theoretical work that relies on first-principles DFT calculations and previously reported experimental data to test the predictive power of DFT and the equation of state.

Graphical Abstract