Correlation between thermodynamic stability and mechanical properties of Cu50Zr50 metallic glasses: Insights from atomistic simulations

SD Feng and L Li and XQ Lu and YJ Wang and KL Ngai and MZ Li and WH Wang and LM Wang and RP Liu, PHYSICAL REVIEW B, 111, 144105 (2025).

DOI: 10.1103/PhysRevB.111.144105

The relaxation and mechanical properties of metastable materials are strongly correlated by their thermodynamic stability. However, such correlation has not been fully explored in metallic glasses. Progress in atomistic simulations has been limited by timescale constraints, preventing the reproduction of conditions observed in experimentally studied metallic glass samples. To address this challenge, we employ a hybrid molecular dynamics/Monte Carlo approach, which can generate Cu50Zr50 metallic glasses with low-energy states that closely correspond to experimental conditions. It is found that the large variations in the energy states lead to dramatic differences in both the microscopic shear transformation and the macroscopic shear band behaviors. Thermodynamically, these low-energy state metallic glasses exhibit low vibrational and configurational entropy. Kinetically, these low-energy state metallic glasses are characterized by local atom arrangement with high activation energies, which impede shear transformation and promote strain localization in shear bands. The correlation between mechanical properties and thermodynamic stability is analyzed through entropy, boson peak, activation energy, and structural features in metallic glasses, providing insights into their complex behavior.

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