https://doi.org/10.1140/epjp/s13360-025-06816-w
Regular Article
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
1
Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Science and Technics of Beni Mellal, Sultan Moulay Slimane University, BP. 523, 23000, Beni Mellal, Morocco
2
ESEF, University of Chouaib Doukkali, El Jadida, Morocco
3
(U2ACN2), College of Graduate Studies, University of South Africa (UNISA), Pretoria, South Africa
a
tarik.elhafi@gmail.com
b
y.lachtioui@gmail.com
Received:
16
September
2024
Accepted:
19
August
2025
Published online:
13
September
2025
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.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
