IAM - Computational Materials Science

High Performance Materials Simulation

BildIAM-CMS

Research

The requirements for innovative components require materials with a defined property profile. These depend on the chemical composition and on the microstructure developed during the manufacturing process. Therefore, a better understanding of microstructure development enables the manufacture of components with tailored properties.
In order to use the high-performance computing system as efficiently as possible, highly optimized and vectorized codes of the models, used for the simulation, are developed in the group.
The simulations run on high-performance computers, such as those used at the High-Performance Computing Center Stuttgart (HLRS). The simulations are carried out on tens of thousands of computing units, with the massively parallel solvers Pace3D and waLBerla developed at the institute.
Concerning alloys, the focus of the work is primarily on the development of microstructures through different process parameters, which, for example, occurs during the directional solidification of binary and tenary eutectics, as well as on the coupled eutectic-dendritic growth.
Furthermore, the research group deals with the simulation of solid phase sintering in the initial and medium state as well as the development of microstructures in the final stage of sintering, under the influence of pores.
To generate realistic microstructures, such as microstructures of green bodies with a defined density, particle size distribution and particle shape, and evaluate the large-scale simulation results, for example in the development of fibers during directional solidification, different tools are also developed in the group.

Team
Name Function
Research assistant
Research assistant
research assistant

Publications


2020
Bad Nodes Considered Harmful: How to Find and Fix the Problem.
Seiz, M.; Hötzer, J.; Hierl, H.; Andersson, S.; Nestler, B.
2020. Sustained Simulation Performance 2018 and 2019 – Proceedings of the Joint Workshops on Sustained Simulation Performance, University of Stuttgart (HLRS) and Tohoku University, 2018 and 2019. Ed.: M. Resch, 123–130, Springer International Publishing, Cham. doi:10.1007/978-3-030-39181-2_11
Extreme Scale Phase-Field Simulation of Sintering Processes.
Hierl, H.; Hötzer, J.; Seiz, M.; Reiter, A.; Nestler, B.
2020. 2019 IEEE/ACM 10th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems (ScalA), Denver, CO, USA, 18-18 Nov. 2019, 25–32, IEEE, Piscataway (NJ). doi:10.1109/ScalA49573.2019.00009
Interface tracking characteristics of color-gradient lattice Boltzmann model for immiscible fluids.
Subhedar, A.; Reiter, A.; Selzer, M.; Varnik, F.; Nestler, B.
2020. Physical review / E, 101 (1), Article: 013313. doi:10.1103/PhysRevE.101.013313
2019
Code generation for massively parallel phase-field simulations.
Bauer, M.; Hötzer, J.; Ernst, D.; Hammer, J.; Seiz, M.; Hierl, H.; Hönig, J.; Köstler, H.; Wellein, G.; Nestler, B.; Rüde, U.
2019. SC ’19: Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, Art.-Nr.: a59, ACM, New York (NY). doi:10.1145/3295500.3356186
Phase-field study of grain growth in porous polycrystals.
Rehn, V.; Hötzer, J.; Rheinheimer, W.; Seiz, M.; Serr, C.; Nestler, B.
2019. Acta materialia, 174, 439–449. doi:10.1016/j.actamat.2019.05.059
A bionic approach for heat generation and latent heat storage inspired by the polar bear.
August, A.; Kneer, A.; Reiter, A.; Wirtz, M.; Sarsour, J.; Stegmaier, T.; Barbe, S.; Gresser, G. T.; Nestler, B.
2019. Energy, 168, 1017–1030. doi:10.1016/j.energy.2018.11.143
Phase-field simulation of solid state sintering.
Hötzer, J.; Seiz, M.; Kellner, M.; Rheinheimer, W.; Nestler, B.
2019. Acta materialia, 164, 184–195. doi:10.1016/j.actamat.2018.10.021
2018
Multiphase-field model of small strain elasto-plasticity according to the mechanical jump conditions.
Herrmann, C.; Schoof, E.; Schneider, D.; Schwab, F.; Reiter, A.; Selzer, M.; Nestler, B.
2018. Computational mechanics, 62 (6), 1399–1412. doi:10.1007/s00466-018-1570-0
Effective Thermal Conductivity of Composite Materials Based on Open Cell Foams.
August, A.; Reiter, A.; Kneer, A.; Selzer, M.; Nestler, B.
2018. Heat and Mass Transfer Research Journal, 2 (1), 33–45
Phase-field modeling of reactive wetting and growth of the intermetallic Al2 Au phase in the Al-Au system.
Wang, F.; Reiter, A.; Kellner, M.; Brillo, J.; Selzer, M.; Nestler, B.
2018. Acta materialia, 146, 106–118. doi:10.1016/j.actamat.2017.12.015
Perspectives on material modelling: Porous and particle-based microstructures.
Nestler, B.; August, A.; Selzer, M.; Hötzer, J.; Kellner, M.; Prajapati, N.; Rehn, V.; Seiz, M.
2018. Ceramic applications, 6 (1), 73–77
Correction to: Small strain multiphase-field model accounting for configurational forces and mechanical jump conditions.
Schneider, D.; Schoof, E.; Tschukin, O.; Reiter, A.; Herrmann, C.; Schwab, F.; Selzer, M.; Nestler, B.
2018. Computational mechanics, 61 (3), 297. doi:10.1007/s00466-017-1485-1
The parallel multi-physics phase-field framework PACE3D.
Hötzer, J.; Reiter, A.; Hierl, H.; Steinmetz, P.; Selzer, M.; Nestler, B.
2018. Journal of computational science, 26, 1–12. doi:10.1016/j.jocs.2018.02.011
Small strain multiphase-field model accounting for configurational forces and mechanical jump conditions.
Schneider, D.; Schoof, E.; Tschukin, O.; Reiter, A.; Herrmann, C.; Schwab, F.; Selzer, M.; Nestler, B.
2018. Computational mechanics, 61 (3), 277–295. doi:10.1007/s00466-017-1458-4
2017
Phasenfeldsimulationen zur Mikrostrukturentwicklung während des Sinterprozesses.
Hölzer, J.; Kellner, M.; Rehn, V.; Seiz, M.; Nestler, B.
2017. Forschung aktuell, 8–12
On the stress calculation within phase-field approaches : a model for finite deformations.
Schneider, D.; Schwab, F.; Schoof, E.; Reiter, A.; Herrmann, C.; Selzer, M.; Böhlke, T.; Nestler, B.
2017. Computational mechanics, 60 (2), 203–217. doi:10.1007/s00466-017-1401-8
2016
Evolution von Mikroporen in Kristallen mit hexagonaler Gitteranisotropie.
Schneider, D.; Langerome, B.; Selzer, M.; Reiter, A.; Nestler, B.
2016. Forschung aktuell, 36–38
Easto-plastic phase-field model accounting for mechanical jump conditions during solid-state phase transformations.
Schneider, D.; Schoof, E.; Reiter, A.; Selzer, M.; Nestler. B.
2016. The 22nd International Symposium on Plasticity and Its Current Applications, Sheraton Kona Resort & Spa Keauhou Bay, Hawaii, 3rd - 9th January 2016
Electric-field-induced lamellar to hexagonally perforated lamellar transition in diblock copolymer thin films: Kinetic pathways.
Mukherjee, A.; Ankit, K.; Reiter, A.; Selzer, M.; Nestler, B.
2016. Physical chemistry, chemical physics, 18 (36), 25609–25620. doi:10.1039/c6cp04903f
2015
Dynamische Lastverteilung auf einem HPC Framework mit nachrichtenbasierter Kommunikation.
Heisler, C.; Hötzer, J.; Maier, M.; Reiter, A.; Selzer, M.; Nestler, B.
2015. Forschung aktuell, 2015, 16–18
Modellierung und Simulation der Starrkörperbewegung in Rückschlagventilen.
Jainta, M.; Reiter, A.; August, A.; Moik, F.; Nestler, B.
2015. Forschung aktuell, 2015, 13–15