ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Data-driven assessment of the transferability of effective interatomic potentials

Date: 25.06.2018
Place: 10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany

Yury Lysogorskiy
Ralf Drautz

Many materials properties are directly accessible with high-precision by ab-initio calculations using density-functional theory (DFT). However, the computational costs of the DFT calculations make many important materials properties difficult to calculate. To tackle this problem interatomic interaction potentials are widely used. A large number of interatomic potentials is available for a wide range of chemical elements and their mixtures. A central difficulty for applying potentials is the typically very limited information about their reliability for a particular simulation.

We performed high-throughput calculations using DFT and interatomic potentials in order to investigate the transferability of interatomic potentials statistically. The results of our calculations are collected in a specially designed database for statistical and correlation analysis and their deviations with respect to reference values allow us to quantify the errors and transferability of interatomic potentials.

« back