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https://doi.org/10.1103/physre...
Article . 2020 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
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Glass-forming ability of elemental zirconium

Authors: Sébastien Becker; Emilie Devijver; Rémi Molinier; Noël Jakse;

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 fivefold 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 ${10}^{12}\phantom{\rule{4pt}{0ex}}\mathrm{K}/\mathrm{s}$, compatible with modern experiments.

Country
France
Keywords

[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], 530, 620

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
17
Top 10%
Average
Top 10%
Green