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2025
- S. Bekemeier, C. Caldeira Rêgo, H. Mai et al. Advancing digital transformation in material science: the role of workflows within the MaterialDigital initiative. Advanced Engineering Materials, 1, 2402149, (2025)
2023
- M. Uddagiri, O. Shchyglo, I. Steinbach et al. Solidification of the Ni-based superalloy CMSX-4 simulated with full complexity in 3-dimensions. Progress in Additive Manufacturing, 8, 1, (2023)
2021
- H. Schaar, I. Steinbach, M. Tegeler. Numerical study of epitaxial growth after partial remelting during selective electron beam melting in the context of Ni–Al. Metals, 11, 2012, (2021)
2020
- R. Schiedung, M. Tegeler, D. Medvedev et al. Simulation of capillary-driven kinetics with multi-phase-field and lattice Boltzmann method. Modelling and Simulation in Materials Science and Engineering, 28, 065008, (2020)
- R. Halver, J. H. Meinke, G. Sutmann. Kokkos implementation of an Ewald Coulomb solver and analysis of performance portability. Journal of Parallel and Distributed Computing, 138, 48-54, (2020)
- R. Halver, J. Meinke, G. Sutmann. Examining performance portability with Kokkos for an Ewald sum Coulomb solver. Parallel Processing and Applied Mathematics, 12044, 35-45, (2020)
- S. Schulz, G. Sutmann. A consistent boundary method for the material point method – using image particles to reduce boundary artefacts. Particles 2019, 522-533, (2020)
2019
- G. Sutmann. Multi-level load balancing for parallel particle simulations. Particles 2019, 80-92, (2019)
- H. Hijar, R. Halver, G. Sutmann. Spontaneous fluctuations in mesoscopic simulations of nematic liquid crystals. Fluctuation and Noise Letters, 18, 1950011, (2019)
- C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz et al. Optimized parallel simulations of analytic bond-order potentials on hybrid shared/distributed memory with MPI and OpenMP. International Journal of High Performance Computing Applications, 33, 227-241, (2019)
- T. Hammerschmidt, B. Seiser, M. Ford et al. BOPfox program for tight-binding and analytic bond-order potential calculations. Computer Physics Communications, 235, 221-233, (2019)
- H. Ganesan. Highly parallel molecular dynamics/Monte Carlo coupling towards solutes segregation modeling. PhD Thesis, Ruhr-Universität Bochum, (2019)
2018
- H. Ganesan, C. Teijeiro Barjas, G. Sutmann. Parallelization comparison and optimization of a scale-bridging framework to model Cottrell atmospheres. Computational Materials Science, 155, 439-449, (2018)
- R. Halver, W. Homberg, G. Sutmann. Benchmarking molecular dynamics with OpenCL on many-core architectures. Parallel Processing and Applied Mathematics, 10778, 244-253, (2018)
- H. Ganesan, C. Begau, G. Sutmann. MC/MD coupling for scale bridging simulations of solute segregation in solids: An application study. Communications in Computer and Information Science, 889, 112-127, (2018)
- C. Schwarze, R. Darvishi Kamachali, C. Mießen et al. Computationally efficient phase-field simulation studies using RVE sampling and statistical analysis. Computational Materials Science, 147, 204-216, (2018)
- R. Halver, W. Homberg, G. Sutmann. Function portability of molecular dynamics on heterogeneous parallel architectures with OpenCL. The journal of supercomputing, 74, 1522-1533, (2018)
2017
- M. Tegeler. Massively parallel multiphase field simulations. PhD thesis, (2017)
- G. Sutmann, H. Ganesan, C. Begau. Cluster formation in stochastic disk systems. AIP Conference Proceedings, 1863, 560089, (2017)
- M. Tegeler, A. Monas, O. Shchyglo et al. Effect of microstructure during dendritic solidification on melt flow: A phase-field lattice-Boltzmann study. Proceedings of the 6th Decennial International Conference on Solidification Processing, (2017)
- M. Tegeler, O. Shchyglo, R. Darvishi Kamachali et al. Parallel multiphase field simulations with OpenPhase. Computer Physics Communications, 215, 173 - 187, (2017)
- C. Teijeiro Barjas, H. Ganesan, R. Halver et al. Towards a flexible cell-based framework for parallel scale-bridging simulations in materials science: A first case study. Proceedings of the 5th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, Hungary, Paper 24, (2017)
- H. Kobayashi, R. Halver, G. Sutmann et al. Polymer conformations in ionic microgels in the presence of salt: Theoretical and mesoscale simulation results. Polymers, 9, 1-19, (2017)
2016
- E. Borukhovich, M. Boeff, A. Monas et al. Full-field simulation of solidification and forming of polycrystals. MATEC Web of Conferences, 80, 02014, (2016)
- C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz et al. Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations. Computer Physics Communications, 204, 64-73, (2016)
- G. Sutmann. Green’s function enriched Poisson solver for electrostatics in many-particle systems. Proceedings of the International Conference on Numerical Analysis and Applied Mathematics, 1738, 480092, (2016)
- R. Halver, G. Sutmann. Multi-threaded construction of neighbour lists for particle systems in OpenMP. Parallel Processing and Applied Mathematics, 9574, 153-165, (2016)
- C. Teijeiro Barjas, T. Hammerschmidt, B. Seiser et al. Complexity analysis of simulations with analytic bond-order potentials. Modelling and Simulation in Materials Science and Engineering, 24, 025008, (2016)
2015
- T. Wang, C. Begau, G. Sutmann et al. Large scale molecular dynamics simulation of microstructure formation during thermal spraying of pure copper. Surface and Coatings Technology, 280, 72-80, (2015)
- A. Monas, O. Shchyglo, D. Höche et al. Dual-scale phase-field simulation of Mg-Al alloy solidification. IOP Conference Series: Materials Science and Engineering, 84, 012069, (2015)
- J. Zhang, C. Begau, L. Geng et al. Atomistic investigation of wear mechanisms of a copper bi-crystal. Wear, 332-333, 941-948, (2015)
- C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz et al. Parallel bond order potentials for materials science simulations. Proceedings of the 4th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, (2015)
- M. Tegeler, A. Monas, G. Sutmann. Massively parallel multiphase field simulations. Proceedings of the 4th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, (2015)
- C. Begau, G. Sutmann. Adaptive dynamic load-balancing with irregular domain decomposition for particle simulations. Computer Physics Communications, 190, 51-61, (2015)
2014
- J. Amodeo, C. Begau, E. Bitzek. Atomistic simulations of compression tests on Ni3Al nanocubes. Materials Research Letters, 2, 140-145, (2014)
- C. Begau, A. Hartmaier. Microstructural characterization of shape memory alloys on the atomic scale. TMS 2014 Supplemental Proceedings, 247-256, (2014)
- P. Engels, C. Begau, S. Gupta et al. Multiscale modelling of nanoindentation: from atomistic to continuum models. Nanomechanical analysis of high performance materials, 203, 285-322, (2014)
2013
- C. Teijeiro Barjas, G. Sutmann, G. L. Taboada et al. Parallel simulation of Brownian dynamics on shared memory systems with OpenMP and Unified Parallel C. Journal of Supercomputing, 65, 1050-1062, (2013)
- C. Teijeiro Barjas, G. Sutmann, G. L. Taboada et al. Parallel Brownian dynamics simulations with the message-passing and PGAS programming models. Computer Physics Communications, 184, 1191–1202, (2013)
- J. Pfetzing-Micklich, C. Somsen, A. Dlouhy et al. On the crystallographic anisotropy of nanoindentation in pseudoelastic NiTi. Acta Materialia, 61, 602-616, (2013)
2012
- C. Begau. Characterization of crystal defects during molecular dynamics simulations of mechanical deformation. Ph.D. Thesis, Ruhr-University Bochum, (2012)
- C. Begau, J. Hua, A. Hartmaier. A novel approach to study dislocation density tensors and lattice-rotation patterns in atomistic simulations. Journal of the Mechanics and Physics of Solids, 60, 711-722, (2012)
2011
- C. Begau, A. Hartmaier, E.P. George et al. Atomistic processes of dislocation generation and plastic deformation during nanoindentation. Acta Materialia, 59, 934-942, (2011)