Computational studies of the glass-forming ability of model bulk metallic glasses

Abstract: Bulk metallic glasses (BMGs) are produced by rapidly thermally quenching supercooled liquid metal alloys below the glass transition temperature at rates much faster than the critical cooling rate R_c below which crystallization occurs. The glass-forming ability of BMGs increases with decreasing R_c, and thus good glass-formers possess small values of R_c. We perform molecular dynamics simulations of binary Lennard-Jones (LJ) mixtures to quantify how key parameters, such as the stoichiometry, particle size difference, attraction strength, and heat of mixing, influence the glass-formability of model BMGs. For binary LJ mixtures, we find that the best glass-forming mixtures possess atomic size ratios (small to large) less than 0.92 and stoichiometries near 50:50 by number. In addition, weaker attractive interactions between the smaller atoms facilitate glass formation, whereas negative heats of mixing (in the experimentally relevant regime) do not change R_c significantly. These studies represent a first step in the development of computational methods for quantitatively predicting glass-formability.