Signature of nearly icosahedral structures in liquid and supercooled liquid Copper

Details Signature of nearly icosahedral structures in liquid and supercooled liquid Copper Signature of nearly icosahedral structures in liquid and supercooled liquid Copper

2006-02-09

arxiv.org/abs/cond-mat/0602239v4

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.74.134205

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.

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