Polytetrahedral short-range order and crystallization stability in supercooled $\mathrm{C}{\mathrm{u}}_{64.5}\mathrm{Z}{\mathrm{r}}_{35.5}$ metallic liquid

Abstract

Development of reliable interatomic potentials is crucial for theoretical studies of relationship between chemical composition, structure and observable properties in glass-forming metallic alloys. Due to ambiguity of potential parametrization procedure, some crucial properties of the system, such as crystallization stability or symmetry of the ground state crystal phase, may not be correctly reproduced in computer simulations. Here we address this issue for $\mathrm{C}{\mathrm{u}}_{64.5}\mathrm{Z}{\mathrm{r}}_{35.5}$ alloy described by two modifications of embedded atom model potential as well as by \textit{ab initio} molecular dynamics. We observe that, at low supercooling, both models provide very similar liquid structure, which agrees with that obtained by \textit{ab initio} simulations. Hoverer, deeply supercooled liquids demonstrate essentially different local structure and so different crystallization stability. The system, which demonstrate more pronounced icosahedral sort-range order, is more stable to crystallization that is in agreement with Frank hypothesis.

6 pages, 4 figures

References in corpus (5)

• Theoretical perspective on the glass transition and amorphous materials
• The role of local structure in dynamical arrest
• Change in the Crystallization Features of Supercooled Liquid Metal with an Increase in the Supercooling Level
• Structure and Morphology of Crystalline Nuclei arising in a Crystallizing Liquid Metallic Film
• Simulated Cu-Zr glassy alloys: the impact of composition on icosahedral order

Cited by in corpus (1)

• Direct evaluation of attachment and detachment rate factors of atoms in crystallizing supercooled liquids