Presence and significance of fivefold configurations in liquid metals are investigated by combining x-ray absorption spectroscopy and computer simulations (molecular dynamics and reverse Monte Carlo) in liquid and undercooled liquid nickel. We show that icosahedral short-range ordering (ISRO), probed by common-neighbor (CNA) and spherical invariant (W6 ) analysis, involves a limited fraction (14–18% in undercooled nickel for different structural models) of local atomic configurations. The emerging picture for the liquid structure is that of a mixture of nearly icosahedral structures embedded in a disordered network mainly composed of fragments of highly distorted icosahedra (40–45% of the total), structures reminiscent of the crystalline phase, and other configurations.

Local fivefold symmetry in liquid and undercooled Ni probed by x-ray absorption spectroscopy and computer simulations

DI CICCO, Andrea;IESARI, FABIO;
2014-01-01

Abstract

Presence and significance of fivefold configurations in liquid metals are investigated by combining x-ray absorption spectroscopy and computer simulations (molecular dynamics and reverse Monte Carlo) in liquid and undercooled liquid nickel. We show that icosahedral short-range ordering (ISRO), probed by common-neighbor (CNA) and spherical invariant (W6 ) analysis, involves a limited fraction (14–18% in undercooled nickel for different structural models) of local atomic configurations. The emerging picture for the liquid structure is that of a mixture of nearly icosahedral structures embedded in a disordered network mainly composed of fragments of highly distorted icosahedra (40–45% of the total), structures reminiscent of the crystalline phase, and other configurations.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11581/326785
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