MICROSTRUCTURAL ANALYSIS OF SIMULATED NI33Y67 GLASS

Molecular-dynamics and energy-minimization calculations with nonadditi ve Lennard-Jones interactions are used to investigate the microstructu re of amorphous Ni33Y67. The interaction parameters are mainly determi ned from structural data on crystalline Ni-Y alloys at several composi tions. The molecular dynamics results reproduce satisfactorily the neu tron-diffraction measurements on the glass. Analysis of Voronoi polyhe dra, radial, and angular distribution functions indicate that atomic c oordination in the glass resembles that of the crystalline species. Di storted NiY6 trigonal prisms constitute the most common coordination i n the simulated material.