Working Group of the Expert Committee Materials Modelling, Simulation and Data
Atomistic

All material properties ultimately have their origin in the atomistic structure of matter. Therefore, an understanding of the mechanisms at the atomic level is of fundamental importance for materials science and engineering. Nowadays this can be obtained with material-specific simulations and with high-resolution characterization methods. The aim of the Working Group is to strengthen these activities within the DGM.

This Working Group is based on the conviction that material models, simulations and data on the atomic scale are decisive in order to achieve a complete description of materials and their development and optimization. The Working Group, therefore, brings together simulation activities, such as electronic structure calculations with density functional theory and molecular dynamics with classical interaction models, as well as experimental activities, such as atom probe tomography and high-resolution transmission electron microscopy, which focus on an atomistic understanding of materials, their defects, and ultimately their microstructure.

At the same time, the Working Group aims at ingraining and deepening the awareness of the importance of the atomistic scale as part of a multi-scale strategy of materials design within the DGM. This goal applies not only to academic research and teaching, but also in particular to industrial applications. In the age of digitalization, atomistic data and their processing will become increasingly important and this Working Group aims at advancing and structuring these developments.

Goals

  • Networking of existing activities in the field of atomistics and creation of a platform for information exchange.
  • Strengthening physics-based, atomistic approaches to materials science within the DGM.
  • Demonstrating the potential of atomistic methods for industrial applications.
  • Integrating atomistics in the teaching concepts of natural and engineering sciences.

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