Role of defective icosahedra in undercooled copper

Massimo Celino, Vittorio Rosato, Andrea Di Cicco, Angela Trapananti, Carlo Massobrio

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Abstract

We elucidate the role played by defective icosahedra on the stability of undercooled copper by using molecular-dynamics simulations. Our approach is substantiated by the level of agreement with experiments on a variety of structural properties. We show that not only perfect but also defective icosahedra, embedded in a disordered matrix, lower the local cohesive energy. This has the effect of stabilizing the liquid structure against crystallization. Our work rationalizes experimental findings by identifying the nature of those icosahedral subunits that contribute to the stability of the undercooled liquid. © 2007 The American Physical Society.
Original languageEnglish
Article number174210
Pages (from-to)-
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume75
Issue number17
DOIs
Publication statusPublished - 31 May 2007

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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