Structural characteristics of CuxZr100−x metallic glasses by Molecular Dynamics Simulations

Atomic cluster arrangements in Reverse Monte Carlo and Molecular Dynamics structural models of binary Cu–Zr Metallic Glasses

“…In addition, we found that their populations and composition depend on the systems' stoichiometry, in agreement with previous studies [3,6,7]. We note here that the Voronoi analysis [21] is quite strict in accepting a candidate cluster, while this new methodology allowed us to find more possible clusters (including the truncated) existing in the systems.…”

“…The glasses were prepared from liquid systems of 128,000 atoms, arranged in cubic boxes having edges of 13.627, 13.239 and 12.837 nm, for the (a), (b) and (c) MGs respectively, in the appropriate compositions. Periodic boundary conditions were applied in the three directions and the systems were carefully cooled down to room temperature at steps of 10 K, each of which lasted 1 ps, while the final configurations were aged for 0.5 ns [3,7]. The equilibrated systems resulted in mass densities of 6.85, 7.09 and 7.36 g/cm 3 , to be compared with the experimental values of 7.01, 7.33 and 7.75 g/cm 3 , respectively.…”

The nature of the atomic-level structure in the Cu–Zr binary metallic glasses

“…Both the experimental measurements and molecular dynamics simulations have determined that the Cu-centered Cu 6 Zr 7 and Cu 8 Zr 5 icosahedral clusters are the basic clusters in Cu 50 Zr 50 and Cu 64.5 Zr 35.5 MGs, respectively [16,23,27,30,31]. Why the basic clusters are Cucentered Cu 6 Zr 7 and Cu 8 Zr 5 icosahedral clusters and others not?…”

Formation and evolution of nano-clusters in a large-scale system of Cu–Zr alloy during rapid solidification process

“…It is well know that the Cu-Zr alloy system is a representative of transition metals (TM-TM) metallic glasses with a good GFA over a wide range of compositions [29,52,53], and has always been the hot topic and open issue. Many research results from simulation and experiment indeed demonstrate that the icosahedra/icosahedral-like clusters (ICO) and their combinations are the key structural units and make the major contribution to the mechanical properties [13,47,54] of the Cu-Zr amorphous system.…”