Structural and Electronic Properties of Cu64Zr36 BMG by ab initio Molecular Dynamics

ABSTRACTMuch attention has been given to bulk metallic glasses (BMG) in recent years, particularly those based on binary alloys due to the simplicity of their atomic composition. Although efforts to understand the atomistic features that give rise to their exceptional properties have been made, the electronic and vibrational properties have been disregarded. We undertook the task of simulating the Cu64Zr36 glassy metal using a supercell with 108 atoms and a different simulational approach: the undermelt-quench approach [1]. The structure was characterized by means of the radial (pair) distribution function and the bond-angle distribution and the electronic density of states was calculated. We find that our results agree well with experimental data.

A Molecular Dynamics Study of Aqueous Solutions VI. Remarks on the Hydration Numbers of Alkali and Halide Ions

It is proposed to define the hydration number derived from molecular dynamics simulations by the volume integral over the ion-water radial pair distribution function up to the first minimum. In order to compare such numbers with experimental results, the literature on the hydration numbers of alkali and halide ions is examined. Only the hydration numbers derived from x-ray and neutron diffraction studies are defined in a similar way and can be compared with molecular dynamics results. Considering the difficulties in deducing hydration numbers even from these two methods, the agreement might be called fair.