Investigation of the structural evolution and its impact on the mechanical and thermal properties of zirconium metallic glass under various quenching and strain rate conditions: A molecular dynamics approach

Abstract

This study investigates the influence of cooling and strain rates on the structural, mechanical, and thermal properties of monatomic zirconium metallic glass through molecular dynamics simulations. Cooling rates ranging from 5 × 10¹² to 10¹⁴ K/s were applied to control glass formation, while uniaxial tensile strain rates from 10⁹ to 5 × 10¹⁰ s⁻¹ were used to assess mechanical response. The results indicate that rapid cooling effectively suppresses crystallization and enhances local atomic ordering. Increasing the strain rate leads to higher stiffness, with Young’s modulus rising from 40 to 70 GPa and hardness increasing from 0.7 GPa to 2.2 GPa, depending on the strain and cooling conditions. Additionally, thermal conductivity improves with slower cooling, reaching a maximum of approximately 0.47 W/m.K. These findings highlight the critical role of processing conditions in tuning the atomic structure and performance of zirconium metallic glass, providing valuable guidance for the design of advanced amorphous materials.