Microstructural analysis of simulatedNi33Y67glass

Molecular-dynamics and energy-minimization calculations with nonadditive Lennard-Jones interactions are used to investigate the microstructure of amorphous ${\mathrm{Ni}}_{33}$ ${\mathrm{Y}}_{67}$. The interaction parameters are mainly determined from structural data on crystalline Ni-Y alloys at several compositions. The molecular dynamics results reproduce satisfactorily the neutron-diffraction measurements on the glass. Analysis of Voronoi polyhedra, radial, and angular distribution functions indicate that atomic coordination in the glass resembles that of the crystalline species. Distorted ${\mathrm{NiY}}_6$ trigonal prisms constitute the most common coordination in the simulated material.