Project Details
Projekt
Automated analysis and validation of interatomic potentials for application in Materials Science
Subject Area
Computer-Aided Design of Materials and Simulation of Materials Behaviour from Atomic to Microscopic Scale
Term
from 2018 to 2023
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 405621217
The structural and chemical complexity of engineering materials necessitates computational tools to describe and predict their properties on an atomistic modelling hierarchy spanning from the atomic interactions via the materials microstructure to the engineering scale. The disparity of length scales in atomistic simulations has led to a disparity of models of the interatomic interaction, from complex approximations of the many-electron problem to simple empirical potentials. It is often not clear which properties are consistently predicted by different models and for which properties the predictions differ significantly. We propose to develop and implement a transparent and comprehensive validation framework for models of the interatomic interaction. We plan to take into account experimental reference data but focus on comparing interatomic potentials to density functional theory data. As we plan the characterization and validation of a large number of interatomic potentials, we will implement an automated workflow and a dedicated database for handling large numbers of calculations. In particular, to provide reference data we plan the automated generation of density functional theory data sets with a controlled high accuracy using different exchange-correlation functionals.The interatomic potentials will initially be validated for basic materials properties, such as cohesive energies, elastic constants, phonon spectra and point defect formation energies. In a second step we focus on more abstract measures to assess the transferability of interatomic potentials by using suitable descriptors that enable to sample the potentials in a low-dimensional space.A dedicated website atomistictools.org will be set up to display the properties of interatomic potentials and in this way enable the atomistic modelling and simulation community to take advantage of the results of our project for their own research. The website will provide interactive tools and graphs for the comparison of interatomic potentials and density functional theory data. The assessment of the properties of an interatomic potential is the first step in every atomistic simulation project. We expect that our website will help many researchers to speed up their project, as we will take away the often cumbersome and time consuming task of evaluating the predictions of an interatomic potential.The proposal is part of a collaboration on modelling the interatomic interaction in materials science. We interact closely with projects on the development and application of interatomic potentials.
DFG Programme
Research Grants
