Structural Correlation of the Glass‐Forming Ability in a Cu–Zr‐Based Metallic Glass: A Molecular Dynamics Study

The Cu–Zr‐based metallic glasses (MGs) have recently sparked great attention due to their outstanding properties and their improved glass‐forming ability (GFA). Therefore, a molecular dynamics study is performed to investigate the effect of composition on the structural analysis methods including the radial distribution function, Voronoi analysis, and coordination number of three Cu‐Zr‐Al alloys to predict the system having the much higher GFA. The T–V curves during the cooling process involve transitioning the liquid state to the glassy state, demonstrating that Cu44Zr52Al8$\left(\text{Cu}\right)_{44} \left(\text{Zr}\right)_{52} \left(\text{Al}\right)_{8}$ and Cu40Zr47Al13$\left(\text{Cu}\right)_{40} \left(\text{Zr}\right)_{47} \left(\text{Al}\right)_{13}$ are good glass formers. The findings reveal that the splitting of the second peak in the radial distribution function at Cu44Zr52Al4$\left(\text{Cu}\right)_{44} \left(\text{Zr}\right)_{52} \left(\text{Al}\right)_{4}$ results in more pronounced one. It is also indicated that with increasing Al content, the system undergoes a decrease toward the CN. Additionally, higher Al content contributes to the higher content of the full icosahedra as well as the distorted icosahedra, consequently, higher GFA. These structures, demonstrate various modes of linkage including vertex sharing, edge sharing, face sharing, and interpenetrating sharing, resulting in more dense atomic packing. Finally, strong correlations between the atomic compositions with the structural properties are shown, which can help to predict the much higher GFA system. Molecular dynamics simulations are conducted to address a critical point of the structural explanation of glass‐forming ability in the Cu–Zr–Al ternary system. The structural dependence of composition using a set of structural analysis in order to attemptingly predict good glass forming composition in Cu–Zr–Al system in the Al atomic percentages (6, 8, and 13 at%)$\left(\right. 6 , \textrm{ } 8 , \text{ and } 13 \text{ at%} \left.\right)$ is studied.