Figure 2. Integration of experimental and computational approaches.

(a) Multiple different structures for a given stoichiometry are built using the AFLOW prototype libraries³⁰, which are then optimized via VASP calculations under the AFLOW standard settings⁵³. (b) The resulting data are added to the open thermodynamic database AFLOW⁴⁸,⁴⁹. (c) These data are accessed and used to obtain statistics on the cumulative distribution of entries (N_P), Bravais lattices types (N_BL) and space groups (N_SG) within a given formation enthalpy range (starting at zero). (d) Contour map plots are created from these distributions, allowing the identification of the best glass-forming alloys. (e) Finally, experimental synthesis and characterization are used to verify the computational results.