A Molecular Dynamics Study of the Elastic Properties of Cu-Zr-Al Metallic Glasses

This thesis investigates the elastic properties of Cu-Zr-Al metallic glasses using molecular dynamics simulations. Metallic glasses, known for their amorphous atomic structure, often exhibit superior mechanical properties compared to their crystalline counterparts. By leveraging rapid cooling techniques, these materials avoid crystallization, transitioning into a glassy phase with enhanced hardness and strength. Through molecular dynamics simulations, the study models the melt-quench process to generate Cu-Zr-Al metallic glass structures and compares their mechanical properties with those of corresponding crystalline phases. The elastic stiffness tensor is computed using both direct deformation and stress fluctuation methods, allowing for the determination of bulk, shear, and Young’s moduli. These values are then used to estimate material hardness based on empirical relationships. The findings highlight notable increases in hardness for specific alloy compositions when transitioning from a crystalline to an amorphous state. Additionally, the results underscore the effectiveness of computational methods in predicting the mechanical properties of metallic glasses, offering a viable alternative to experimental approaches. This research contributes to the broader understanding of glass-forming alloys and their potential applications in designing advanced materials with superior mechanical performance.