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.

Role of defective icosahedra in undercooled copper

DI CICCO, Andrea;A. Trapananti;
2007

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.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11581/237501
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