2006/02/28 by Panchapakesan Ganesh, P. Ganesh, Michael Widom +1 · 1 citation
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Material Dynamics and Properties #Theoretical and Computational Physics #cond-mat.mtrl-sci #nanoparticles nucleation surface interactions
paper · pdf · doi:10.1103/physrevb.74.134205
arxiv created 2006/07/26 · openalex publication_date 2006/10/30 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
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.