Molecular Dynamics Simulations of Atomic Structure in Cu46Zr46Al8 Metallic Liquid and Glass

The microscopic structure Cu46Zr46Al8 alloys were investigated by means of molecular dynamics simulations. This work gives the structure properties including partial pair-correlation function, pair analysis technique and Voronoi indices, and the temperature dependence. The simulated pair-correlation function is consistent well with the experimental one. We found that the the fractions of icosahedra and the distorted icosahedra increase with the decreasing temperature and become into the dominant clusters in the bulk metallic glass. At the meanwhile, we found that the icosahedra and the distorted icosahedra around Cu, Zr and Al are different. The Cu-center and Al-center icosahedra and the distorted icosahedra increase with the decreasing temperature, but The Zr-center icosahedra and the distorted icosahedra decrease with the decreasing temperature.

Scattering functions of Platonic solids

The single-particle small-angle scattering properties of five Platonic solids, including the tetrahedron, hexahedron, octahedron, dodecahedron and icosahedron, are systematically investigated. For each given geometry, the Debye spatial autocorrelation function, pair distance distribution function and intraparticle structure factor (form factor) are calculated and compared with the corresponding scattering function of a spherical reference system. From the theoretical models, the empirical relationship between the dodecahedral and icosahedral structural characteristics and those of the equivalent spheres is found. Moreover, the single-particle scattering properties of icosahedral and spherical shells with identical volume are investigated, and the prospect of using different data analysis approaches to explore their structural differences is presented and discussed.