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Glass-forming ability of elemental zirconium

Abstract : We report large-scale molecular dynamics simulations of the glass formation from the liquid phase and homogeneous nucleation phenomena of pure zirconium. For this purpose, we have built a modified embedded atom model potential, in order to reproduce relevant structural, dynamic and thermodynamic properties from ab initio and experimental data near the melting point. By means of liquid-solid interface simulations, we show that this potential provides a thermodynamic melting temperature and densities of the solid and liquid state in good agreement with experiments. Using melt-quenching simulations with one million atoms, we determine the glass transition from the temperature evolution of the inherent structure energy as well as the nose of the time-temperature-transformation curve located in the deep undercooling regime. We identify the local structural origin of the glass forming ability as a competition between bcc and five-fold polytetrahedral structures that may represent an impediment of rapid homogeneous nucleation at such high undercoolings. This suggests the ability of single elemental zirconium to form a glass from the melt with cooling rates of at least 10 12 K/s compatible with modern experiments.
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Submitted on : Thursday, March 25, 2021 - 3:13:23 PM
Last modification on : Tuesday, January 4, 2022 - 6:02:37 AM
Long-term archiving on: : Saturday, June 26, 2021 - 6:59:56 PM

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Sébastien Becker, Emilie Devijver, Rémi Molinier, Noël Jakse. Glass-forming ability of elemental zirconium. Physical Review B, American Physical Society, 2020, 102 (10), pp.104205. ⟨10.1103/PhysRevB.102.104205⟩. ⟨hal-03181321⟩

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