Molecular dynamics simulations for the crystal, amorphous and liquid Cu46Zr54 alloy were carried out on a system with up to 2000 particles, using a pairwise potential of the RosatoGuillopeLegrand type. All simulations were done in the microcanonical ensemble, for a initial density of 5.76 g/cm3, at different temperatures. A detailed analysis has been made by means of the pair-correlation function, coordination number, angle distribution, diffusion coefficient and vibrational density of states. We compared the main peaks of the amorphous phase with experimental data, obtaining a good agreement. The analysis of coordination number for the amorphous phase shows that the main building block of this phase are distorted icosahedron.
Áreas temáticas de ASJC Scopus
- Física de la materia condensada
- Materiales electrónicos, ópticos y magnéticos
- Ingeniería eléctrica y electrónica