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.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 31 May 2007|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
Celino, M., Rosato, V., Di Cicco, A., Trapananti, A., & Massobrio, C. (2007). Role of defective icosahedra in undercooled copper. Physical Review B - Condensed Matter and Materials Physics, 75(17), -. . https://doi.org/10.1103/PhysRevB.75.174210