MICROSTRUCTURAL ANALYSIS OF SIMULATED NI33Y67 GLASS

Molecular-dynamics and energy-minimization calculations with nonadditive Lennard-Jones interactions are used to investigate the microstructure of amorphous Ni33Y67. 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 NiY6 trigonal prisms constitute the most common coordination in the simulated material.