September 15, 2015

A predictive structural model for bulk metallic glasses

Figure 4: Three efficiently packed, inter-penetrating, self-consistent clusters
in the Al25La55Ni20 BMG.
(September 15, 2015)


Great progress has been made in understanding the atomic structure of metallic glasses, but there is still no clear connection between atomic structure and glass-forming ability. Here we give new insights into perhaps the most important question in the field of amorphous metals: how can glass-forming ability be predicted from atomic structure? We give a new approach to modelling metallic glass atomic structures by solving three long-standing problems: we discover a new family of structural defects that discourage glass formation; we impose efficient local packing around all atoms simultaneously; and we enforce structural self-consistency. Fewer than a dozen binary structures satisfy these constraints, but extra degrees of freedom in structures with three or more different atom sizes significantly expand the number of relatively stable, ‘bulk’ metallic glasses. The present work gives a new approach towards achieving the long-sought goal of a predictive capability for bulk metallic glasses.


From the moment metallic glasses were discovered in 1960 (ref. 1), questions arose about their atomic structure. The dense random packing (DRP) model was introduced independently to describe the structure of monatomic liquids2, 3, 4. The metallic glass community adopted the DRP model, even though it consisted of single-sized atoms and metallic glasses always had atoms of different sizes. Attempts to put smaller atoms in the natural gaps of the DRP model5, 6 were abandoned since the gaps were too small and too few to agree with metallic glasses7. In a dramatic break from the DRP model, the stereo-chemically defined (SCD) model used efficiently packed, solute-centred clusters with total coordination of 9 as structural building blocks for metal-metalloid glasses8. This model included atoms of unequal size and gave a physical basis for chemical short-range order (SRO) known to exist in metallic glasses. However, it could not explain the medium-range order (MRO) found soon after the SCD model was introduced9, there was never a satisfying description of how efficiently packed clusters were arranged to avoid packing frustration10, and it could not explain the full range of atom sizes and concentrations that produced metallic glasses. Studies clearly showed that metallic glass structures were, indeed, efficiently packed11, 12, 13, 14, but none were able to explain how glass structures accomplished this feat. Reviews of the first 30 years of metallic glass structural modelling are available15, 16, 17.