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Home » Institute » Departments & Research Groups » Atomistic Modelling and Simulation

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Department

Atomistic Modelling and Simulation

Within the modelling activities of the three ICAMS departments, the department of Atomistic Modelling and Simulation works on the finest, most fundamental length scale of atomistic simulations.


Ralf DrautzN. Noskowiak
Prof. Dr. Ralf Drautz

Professor

Room: 02-521
Tel.: +49 234 32 29308
E-Mail: ralf.drautz@rub.de




Research

Illustration of the atomic cluster expansion..
Illustration of the atomic cluster expansion.
ICAMS, RUB

Our research has three main objectives:

  1. to obtain effective interatomic interactions from fundamental theories of the electronic structure;
  2. to employ effective interatomic interactions in large-scale and long-time atomistic simulations for obtaining effective models and parameters that may serve as input for the modelling activities of the two other ICAMS departments;
  3. to develop data-driven and high-throughput atomistic simulation methods for model validation and the discovery of novel materials.

Automated workflows together with high-throughput calculations are used to explore the chemical phase space of binary and ternary compounds, to validate trends in structural stability that are predicted by simplified models, and for a systematic analysis of interatomic potentials.

Density functional theory calculations and statistical machine learning are employed for computational materials design and assist and guide experimental research. High-throughput density functional calculations further help to improve and reparameterise thermodynamic databases.

Members
  • Bochkarev, Dr. Anton
  • Brill, Halina
  • Drautz, Prof. Dr. Ralf
  • Egorov, M.Sc. Aleksei
  • Forti, Dr. Mariano
  • Hammerschmidt, PD Dr. habil. Thomas
  • Hermichen, Christa
  • Ibrahim, M.Sc. Eslam
  • Liang, Dr. Yanyan
  • Lysogorskiy, Dr. Yury
  • Mrovec, Dr. Matous
  • Petrova, Dr. Anastasiia
  • Pietka, M.Sc. Isabel
  • Qamar, M.Sc. Minaam
  • Rinaldi, Dr. Matteo
  • Starikov, Dr. Sergei
  • Voicu, M.A. Denisa Dumitrita
Recent Publications
  • A. Grünebohm, A. Hütten, A. E. Böhmer et al. A unifying perspective of common motifs that occur across disparate classes of materials harboring displacive phase transitions. Advanced Energy Materials, tbc, 2300754, (2023)
  • A. Egorov, A. Subramanyam, Z. Yuan et al. Magnetic bond-order potential for iron-cobalt alloys. Physical Review Materials, 7, 044403, (2023)
  • N. Wang, T. Hammerschmidt, T. Hickel et al. Influence of spin fluctuations on structural phase transitions of iron. Physical Review B, 107, 104108, (2023)
  • P. Huang. Molecular dynamic simulations of Si surfaces and growth. Master Thesis, Ruhr-Univerisität Bochum, (2023)
  • M. Rinaldi. Modelling magnetism from the electronic structure to continuum for iron and its alloys. PhD Thesis, Ruhr-Univerisität Bochum, (2022)
  • I. Pietka, R. Drautz, T. Hammerschmidt. strucscan: a lightweight Python-based framework for high-throughput material simulation. Journal of Open Source Software, 7, 4719, (2022)

All publications

Theses
  • P. Huang. Molecular dynamic simulations of Si surfaces and growth. Master Thesis, 2023
  • M. Rinaldi. Modelling magnetism from the electronic structure to continuum for iron and its alloys. Ph.D., 2022
  • M. Morales Cócera. Sampling equilibrium states in 2D Lennard-Jones systems with Boltzmann Generators. Master Thesis, 2022
  • A. Subramanyam. Atomistic modelling of defects in transition metal alloys. Ph.D., 2022
  • S. Jaeger. Atomistic simulation study of self-diffusion in dislocations of bcc Mo. Master Thesis, 2019
  • T. Pradhan. Comparison of various interatomic potentials for point-defect migration in transition metals. Master Thesis, 2017
  • A. Izardar. Investigation of self-diffusion in Mo using classical molecular dynamics simulations. Master Thesis, 2017
  • D. Alfaouri. Atomistic modelling of interfaces between topologically close-packed and cubic structures. Master Thesis, 2017
  • Y. Liang. Nucleation in Ni-Al alloys - an atomistic study. Master Thesis, 2017
  • S. Menon. Transition path sampling of seeded nucleation during solidification in nickel. Master Thesis, 2017
  • V. Begum. Parallelization of the Wolff single-cluster algorithm in 2D Ising model with MPI. Master Thesis, 2016
  • C. Park. DFT+U calculations of delithiation at Σ2 tilt grain boundary in Li[Co1/3Ni1/3Mn1/3]O2 cathode material for Lithium-ion battery. Master Thesis, 2015
  • N. Gunda. Coarse grained lattice dynamics using compressive sensing / sporse parametrization of force-contant matrics applied to phonon dynamics. Master Thesis, 2014


Groups

Three groups represent the department’s focus on establishing a coherent link from the electronic structure through atomistic simulations to meso- and macroscopical modelling hierarchies.

Atomistic simulation of structural and phase stability

PD Dr. habil. Thomas Hammerschmidt

Atomistic simulation of mechanical behaviour

Dr. Matous Mrovec

Data-driven methods for atomistic simulations

Dr. Yury Lysogorskiy

AMS group photo, October 2018.
AMS group photo, February 2023.
ICAMS, RUB
Contact and Office Hours

Department of Atomistic Modelling and Simulation
ICAMS
Ruhr-Universität Bochum
Universitätsstr. 150
44801 Bochum
Germany

Building/Room: IC 02-519

E-Mail: atom-office@icams.rub.de

Tel.: +49 234 32 29310

Office hours:
Mon – Fri: 10.00 a.m. – 12.00
and 1.00 p.m. – 3.00 p.m.

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Universitätsstraße 150
44801 Bochum

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