Special Glass Structures for First Principles Studies of Bulk Metallic Glasses

The atomic-level structure of bulk metallic glasses is a key determinant of their properties. An accurate representation of amorphous systems in computational studies has traditionally required large supercells that are unfortunately computationally demanding to handle using the most accurate ab initio calculations. To address this, we propose to specifically design small-cell structures that best reproduce the local geometric descriptors (e.g., pairwise distances or bond angle distributions) of a large-cell simulation. We rely on molecular dynamics (MD) driven by empirical potentials to generate the target descriptors, while we use reverse Monte Carlo (RMC) methods to optimize the small-cell structure. The latter can then be used to determine mechanical and electronic properties using more accurate electronic structure calculations. The method is implemented in the Metallic Amorphous Structures Toolkit (MAST) software package.