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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.

Collaborative Research

The department contributes to several collaborative research projects:

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Members and Publications

Members
  • Bizot, Dr. Quentin
  • Bochkarev, Dr. Anton
  • Drautz, Prof. Dr. Ralf
  • Fedorov, M. Sc. Evgenii
  • Forti, Dr. Mariano
  • Hammerschmidt, PD Dr. habil. Thomas
  • Hermichen, Christa
  • Kumar, M.Sc. Rohan
  • Lysogorskiy, Dr. Yury
  • Menon, Dr. Sarath
  • Mrovec, Dr. Matous
  • Petrova, Dr. Anastasiia
  • Qamar, M.Sc. Minaam
  • Sánchez Ortega, Braulio
  • Smirnova, Dr. Daria
  • Starikov, Dr. Sergei
  • Vishwakarma, M. Sc. Aditya
  • Voicu, M.A. Denisa Dumitrita
Recent Publications
  • M. Rinaldi, A. Bochkarev, Y. Lysogorskiy et al. Charge-constrained atomic cluster expansion. Physical Review Materials, 9, 033802, (2025)
  • B. Bienvenu, M. Todorova, J. Neugebauer et al. Development of an atomic cluster expansion potential for iron and its oxides. npj Computational Materials, 11, 81, (2025)
  • L. A. Ávila Calderón, Y. Shakeel, A. Gedsun et al. Management of reference data in materials science and engineering exemplified for creep data of a single-crystalline Ni-based superalloy. Acta Materialia, 286, 120735, (2025)
  • F. F Morgado, L. Stephenson, S. Bhatt et al. Stacking fault segregation imaging with analytical field ion microscopy. Microscopy and Microanalysis, 31, ozae105, (2025)
  • C. Dösinger, T. Hammerschmidt, O. Peil et al. Descriptors based on the density of states for efficient machine learning of grain-boundary segregation energies. Computational Materials Science, 247, 113493, (2025)
  • S. Starikov. Dislocation mobility function as a key to understanding plasticity of refractory metals and alloys. Computational Materials Science, 246, 113411, (2025)

All publications

Theses
  • A. Abbass. Atomistic simulation of grain boundary structural transformations in bcc metals. Master Thesis, 2023
  • 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

Four 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

Atomistic simulation of thermodynamic properties

Dr. Sarath Menon
 

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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