Machine Learning Algorithms Enhance Predictive Modeling of 2D Materials

Researchers from Argonne National Laboratory, using supercomputers at Berkeley Lab's National Energy Research Scientific Computing Center (NERSC), are employing machine learning algorithms to accurately predict the physical, chemical and mechanical properties of nanomaterials, reducing the time it takes to yield such predictions from years to months--in some cases even weeks. This approach could help accelerate the discovery and development of new materials. Using a modeling framework built around a molecular dynamics code (LAMMPS), the research team ran a series of simulations to study the structure and temperature-dependent thermal conductivity of stanene, a 2D material made up of a one-atom-thick sheet of tin. This work, which involved a set of parameters known as the "many-body interatomic potential" or "force field," yielded the first atomic-level computer model that accurately predicts stanene's structural, elastic and thermal properties. The findings were published in The Journal of Physical Chemistry Letters.