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Doctoral Candidate
Department: Micromechanical and Macroscopic Modelling
Group: Mechanical Properties of Interfaces
ICAMS
ICAMS
Ruhr-Universität Bochum
IC 02 759
Universitätsstraße 150
44801 Bochum
Tel.: +49 234 32 22422
E-Mail: timo.schmalofski@icams.rub.de
Research

Left: Dynamical visualization of the input structure.
Right: Energy plot of the optimized structure.
Grain boundaries are interfaces between differently oriented adjacent crystallites or grains in a polycrystalline material. They affect the material properties dramatically. Due to this, a database of grain boundaries will be created in my project. Due to the multidimensional parameter space the sampling of it is not easy. For this we use a statistical design of experiment, which gets the input of the last grain boundary energy and should give out the parameters of the next grain boundary to sample. This is an interactive process, in which the statistical code is strongly interacting with the atomistic code. Because of that and the large amount of microscopic parameters which are used as starting configurations for the grain boundaries, there are a lot of simulations which need to be prepared, carried out, evaluated, and documented automatically. For that it is important to create a good workflow, which does all of it. The individual steps are currently programmed in python.
Competences
Atomistic Simulation of grain boundaries
- M. Kroll, T. Schmalofski, H. Dette, R. Janisch
Efficient prediction of grain boundary energies from atomistic simulations via sequential design. Advanced Theory and Simulations, 5, 2100615, (2022)
- 27.03.2023
Timo Schmalofski, Martin Kroll, Rebecca Janisch, Holger Dette
An efficiently automated method to sample the energies of grain boundaries
DPG Spring Meeting of the Condensed Matter Section 2023, TU Dresden, Germany - 05.09.2022
Timo Schmalofski, Martin Kroll, Rebecca Janisch, Holger Dette
An efficient method to access the grain boundary parameter space with atomistic simulations
DPG Meeting of the Condensed Matter Section 2022, Universität Regensburg, Germany - 20.06.2022
Timo Schmalofski, Martin Kroll, Rebecca Janisch, Holger Dette
An efficient sequential approach to sample the grain boundary parameter space
MRD Materials Day 2022, Ruhr-Universität Bochum, Germany - 06.12.2021
Timo Schmalofski, Rebecca Janisch, Martin Kroll, Holger Dette
Sampling the parameter space of grain boundaries with a sequential sampling technique - atomistics meets statistics
4th Young Materials Researchers Day, Ruhr-Universität Bochum, Germany - 28.09.2021
Timo Schmalofski, Martin Kroll, Holger Dette, Rebecca Janisch
An efficient sequential approach to sample the grain boundary parameter space
84th Annual Meeting of DPG of the Condensed Matter Section, online event - 30.11.2020
Timo Schmalofski, Rebecca Janisch, Martin Kroll, Holger Dette
Sampling of multidimensional energy subspaces of grain boundaries through MD simulations
3rd Young Materials Researchers Day RUB, Bochum, Germany, online 30.11.2020
Education
2019. M.Sc., Physics, Ruhr-Universität Bochum
2017. B.Sc., Physics, Ruhr-Universität Bochum