Year: 2021

Understanding how atoms move is fundamental to making and using materials. Atoms on the surface of some glasses move at nearly the same rate as atoms on the inside. But for other glasses, surfaces atoms move a million times faster. Researchers in the Wisconsin MRSEC IRG 1 have combined experiments, simulations, and data-centric methods to understand why some surfaces are so much faster than others. They found that atoms in glasses move by breaking out of a “cage” of nearby atoms. On the surface, that cage can be weaker than inside the glass, allowing for faster motion. They also discovered a relationship that predicts surface motion from more accessible data about bulk motion. Their results unify behavior for glasses of organic molecules, metals, and oxides and make creating glasses for applications like light-emitting diodes, quantum computers, and hard coatings easier.

Glasses have disordered arrangements of atoms without the repeating patterns that crystals have. However, there are small-scale patterns of atoms that touch each other that strongly affect the energy of the glass, how the atoms move when they get hot, and other properties like strength and response to an electric field. Unfortunately, there are many possible patterns and many slight variations of each one, so studying them is like sorting the grains of sand on a beach by size and color by hand–it’s an impossible task. Wisconsin MRSEC IRG 1 uses machine learning to sort the sand. They have developed algorithms to find small-scale atomic patterns in large simulations of glasses and link them to the glass’ energy. Ongoing studies have connected patterns to atomic motions, which provides a path to simulations of glasses over long times and low temperatures that are currently impossible.