# Polytetrahedral short-range order and crystallization stability in supercooled ${\rm Cu_{64.5}Zr_{35.5}}$ metallic liquid

## TL;DR

This study compares interatomic potentials for Cu-Zr alloys, revealing that local structural differences in supercooled liquids influence crystallization stability, with icosahedral order enhancing stability.

## Contribution

It demonstrates how different potential models affect predicted local structures and crystallization stability in supercooled Cu-Zr alloys, highlighting the importance of structural details.

## Key findings

- Similar liquid structures at low supercooling across models
- Different local structures in deeply supercooled liquids
- Icosahedral order correlates with increased crystallization stability

## 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 ${\rm Cu_{64.5}Zr_{35.5}}$ 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.