Signature of nearly icosahedral structures in liquid and supercooled liquid Copper

TL;DR

This study uses first-principles molecular dynamics to reveal nearly icosahedral structures in liquid and supercooled copper, providing more accurate atomic configurations than traditional methods.

Contribution

It introduces first-principles simulations to analyze local icosahedral order in liquid copper, improving structural accuracy over approximate potentials.

Findings

Evidence of icosahedral structures in liquid copper

Quantitative analysis of local order in supercooled copper

Comparison with experimental data supports simulation results

Abstract

A growing body of experiments display indirect evidence of icosahedral structures in supercooled liquid metals. Computer simulations provide more direct evidence but generally rely on approximate interatomic potentials of unproven accuracy. We use first-principles molecular dynamics simulations to generate realistic atomic configurations, providing structural detail not directly available from experiment, based on interatomic forces that are more reliable than conventional simulations. We analyze liquid copper, for which recent experimental results are available for comparison, to quantify the degree of local icosahedral and polytetrahedral order.