Supercomputing helps study two-dimensional materials

Materials scientists study and understand the physics of interacting atoms in solids to find ways to improve materials we use in every aspect of daily life. The frontier of this research lies not in trial and error, though; to better understand and improve materials today, researchers must be able to study material properties at the atomic scale and under extreme conditions. As a result, researchers have increasingly come to rely on simulations to complement or inform experiments into the properties and behaviours of materials.

A team of researchers led by Dr. Arkady Krasheninnikov,physicist at the Helmholtz-Zentrum Dresden-Rossendorf, collaborates with experimentalists to answer fundamental questions about material properties, and the team recently reported a breakthrough—the experimentalists were able to observe in real time the behaviour of lithium atoms when placed between two graphene sheets. A graphene sheet is a 2-D material, as it is only one atom thick, which made it possible to observe lithium atom motion in transmission electron microscopy (TEM) experiments.

With access to supercomputing resources at the Gauss Centre of Supercomputing (GCS), Krasheninnikov's team used the High-Performance Computing Center Stuttgart's (HLRS) Hazel Hen supercomputer to simulate, confirm and expand on the team's experimental findings. The collaborative work was recently published in Nature.

"Two-dimensional materials exhibit useful and exciting properties, and can be used for many applications, not only as a support in TEM," Krasheninnikov says. "Essentially, 2-D materials are at the cutting edge of materials research. There are likely about a couple thousand of these materials, and roughly 50 have actually been made."