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Home » Institute » Departments & Research Groups » Micromechanical and Macroscopic Modelling

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Department

Micromechanical and Macroscopic Modelling

Developing innovative materials that meet the complex requirements of a diverse range of applications is only possible if the relation between their inner structure, i.e. the microstructure, and their properties is thoroughly understood.


Alexander HartmaierRUB, Marquard
Prof. Dr. Alexander Hartmaier

Professor

Room: 02-517
Tel.: +49 234 32 29314
E-Mail: alexander.hartmaier@rub.de




Research

We derive such microstructure-property-relationships to predict macroscopic mechanical properties of materials like strength, hardness, and fracture toughness by employing the methods of computational materials science and multiscale modelling. To accomplish this, we typically start from macroscopic models that describe an engineering application or laboratory experiment and introduce information about mechanisms or material parameters derived from more fundamental scales; see Figure 1 for an example about scalebridging in fracture modelling.

Bridging the scale: Atoms, microstructures, properties.
Fig. 1: A recently developed novel approach to bridge the scales from atoms to continuum in fracture modelling: With a physically consistent scaling law, data from density-functional calculations of atomic bond characteristics (right subfigure) can be directly applied in continuum fracture models (left subfigure). The approach has been validated with molecular dynamics simulations (middle subfigure)
ICAMS, RUB

Macromodels typically do not consider the microstructure of a material explicitly, but are based on the idea of homogeneous material behaviour, which is a severe restriction of such models. However, they can be very useful to identify critical regions with high mechanical stresses and strains within potentially damaging component or loading conditions. At such critical spots, a micromechanical model is employed that explicitly takes into account the local microstructure and mechanical conditions taken from the macro-simulation and is applied as boundary conditions to the microstructure model. The microstructure in such micromechanical models is described by representative volume elements (RVE) that can be developed on different purpose-specific levels of detail, to represent either phases as homogeneous regions or individual grains within phases or even sub-structures within grains. Such micromechanical models serve mainly two purposes: Firstly, they yield insight into the critical deformation and failure mechanisms and how they depend on the microstructure and local thermal, mechanical and chemical conditions of the material. Secondly, they provide the basis for macroscopic descriptions of material properties in the form of flow rules as they are used in continuum plasticity. This latter step of developing macroscopic flow rules based on micromechanical models is termed homogenisation and can be used to take microstructural properties and mechanisms implicitly into account in macroscopic models of engineering problems.

Members
  • Bhimavarapu, Hrushikesh Uday
  • Etabu, Godwil
  • Hartmaier, Prof. Dr. Alexander
  • Janisch, PD Dr. habil. Rebecca
  • Khazaei, Mobina
  • Lenz, Vladimir
  • Madadi, Makham
  • Masuch, Eva
  • Meydani, Erfan
  • Pan, M.Sc. Feng
  • Schmidt, Jan
  • Sen, Onur
  • Shoghi, M.Sc. Ronak
  • Sidrah, Sidrah
Recent Publications
  • J. Schmidt, S. Kalidindi, A. Hartmaier. A texture-dependent yield criterion based on support vector classification. International Journal of Plasticity, 188, 104311, (2025)
  • R. Shoghi, A. Hartmaier. A workflow-centric approach to generating FAIR data objects for computationally generated microstructure-sensitive mechanical data. Advanced Engineering Materials, 27, 2401876, (2025)
  • M. He, F. Gao, Y. Guan et al. Elastic-plastic properties calibration for cemented carbide binder phases with different Ni contents. Materials Today Communications, 44, 111896, (2025)
  • X. Yang, J. Zhao, A. Hartmaier et al. Symmetry breaking in spoke double-ring structures formed by buckling-guided 3D assembly. Theoretical and Applied Mechanics Letters, 15, 100566, (2025)
  • X. Chen, X. Zheng, M. Pan et al. Effect of precipitation-free zone on fatigue properties in Al-7.02Mg-1.98Zn alloys: Crystal plasticity finite element analysis. Materials, 17, 5623, (2024)
  • D. Nerella, M. Ali, H. Salama et al. Automated workflow for phase‐field simulations: Unveiling the impact of heat‐treatment parameters on bainitic microstructure in steel. Advanced Engineering Materials, 27, 2400905, (2024)

All publications

Theses
  • O. Sen. Atomistic simulations of crack-tip interface interactions in TiAl microstructures. Master Thesis, 2022
  • R. Öner. Evaluieren von Partikelsimulationen und Versuchen für die Auslegung und Optimierung eines kompakten Fliehkraftvorabschneiders. Master Thesis, 2022
  • N. Athanasopoulos. Atomistically-informed crystal plasticity simulations of hydrogen embrittlement in ferrite. Master Thesis, 2022
  • F. Valiente Dies. Development of a machine learning model to reconstruct 3D microstructures from 2D cuts. Master Thesis, 2022
  • Z. Hamzeh. Finite Element modelling of the influence of porosity in indentation tests. Master Thesis, 2022
  • F. Frankus. Numerical investigation on the modalities of hydrogen-assisted crack growth in DCB specimen. Master Thesis, 2021
  • S. Rooein. Experimental analysis and micromechanical modeling of gas diffusion layers (GDL) for PEM fuel cell application. Master Thesis, 2019
  • H. Ganesan. Highly parallel molecular dynamics/Monte Carlo coupling towards solutes segregation modeling. Ph.D., 2019
  • E. Stewart. Scale effects on hardness obtained by molecular dynamics simulations of nanoindentation. Master Thesis, 2018
  • A. Saxena. Ab-initio DFT investigation of phase stability and transformation paths of Ti-Al-Nb. Master Thesis, 2018
  • Komissarenko, Vladimir. Evaluation and validation of the finite element simulation of the production procees of a contact lamella. Bachelor Thesis, 2017
  • S. Varada. Micromechanical modeling of fracture in martensitic steel. Master Thesis, 2017
  • W. Ye. Study of crack initiation in aluminium under cyclic loading by crystal plasticity and damage models. Master Thesis, 2017
  • X. Huang. Study of hydrogen segregation at iron grain boundaries via first-principle calculations. Master Thesis, 2017
  • S. Ahmed. Micromechanical modelling approach to derive the yield surface for bcc and fcc steels using representative volume elements and non-local crystal plasticity. Master Thesis, 2017
  • H. Heyn. Molecular dynamics simulation of nanoindentation of fcc & bcc: influence of hydrogen and vacancies. Master Thesis, 2016
  • S. Gao. 3D dicrete dislocation dynamics simulation of polycrystelline films and silicon electrostatics. Ph.D., 2016
  • Veluvali Pavan Laxmipathy. Influence of interstitial defects on the structural and mechanical properties of lamellar TiAl alloys. Master Thesis, 2016
  • A. Kauws. Investigation of mechanical properties of martensite packets using inverse analysis. Master Thesis, 2015
  • L. Sharma. Implementation and comparison of different damage criteria in the framework of crystal plasticity. Master Thesis, 2015
  • T. Katiyar. Phase-filed study of mechanically driven grain growth. Master Thesis, 2014
  • W. Arif. Superalloy single crystal creep deformation modelling by crystal plasticity finite element method. Master Thesis, 2014
  • Helle, Oliver. Selection and Develpment of a Low Cost Bond Coat System with Optimized Properties. Bachelor Thesis, 2013
  • V. Ganisetti. Multiscale modelling of the effect of oxygen on structure and cohesion of a symetric tilt grain boundary in molybdenum. Master Thesis, 2013
  • Fiolka, Maximilian. Studie zu Design und Konstruktion für ein integratives Kofferraumabschlussteil der Sportwagenbaureihen Boxter und Carrera in Faserverbundbauweise. Bachelor Thesis, 2013
  • B. Reinholz. Fatigue crack initiation at TiC precipitates in a NiTi matrix. Diploma, 2011


Groups

The groups of the department are:

Mechanical Properties of Interfaces

PD Dr. habil. Rebecca Janisch

Micromechanics of Large Deformations

N.N.



AMS group photo, November 2024.
MMM group photo, November 2024.
ICAMS, RUB
Contact and Office Hours

Department of Micromechanical and Macroscopic Modelling
ICAMS
Ruhr-Universität Bochum
Universitätsstr. 150
44801 Bochum
Germany

Building/Room: IC 02-515

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

Tel.: +49 234 32 29368

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

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