ICAMS Members

PD Dr. habil. Rebecca Janisch

Research Group Leader

Group: Mechanical Properties of Interfaces
Department of Micromechanical and Macroscopic Modelling

ICAMS
Ruhr-Universität Bochum
IC 02-503
Universitätsstr. 150
44801 Bochum

Tel. +49 234 32 29304
Fax: +49 234 32 14984
Email: Rebecca Janisch

ORCID ID: 0000-0003-2136-0788

My mission:

Connecting properties with mechanisms.

I want to understand the mechanical properties of material microstructures "from the bottom up", where the bottom can be the behaviour of atoms or even electrons in the microstructure.
I'm investigating the impact of defects (mainly phase and grain boundaries) in metals and alloys on the mechanical properties of microstructures and try to relate these effects to the fundamental defect properties like structure, stiffness and strength. Ideally, these relationships can be captured by analytic expressions which can serve as constitutive relationships for multiscale mechanical modeling.

Research Interests:

Mechanical properties of interfaces
Ab initio electronic structure calculations
Development of scale bridging methods

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Efficient prediction of grain boundary energies from atomistic simulations via sequential design

Unravelling the lamellar size-dependent fracture behavior of fully lamellar intermetallic γ -TiAl

227

On the role of pre-existing defects in influencing hardness in nanoscale indentations—insights from atomistic simulations

154

Twin-boundary assisted crack tip plasticity and toughening in lamellar γ -TiAl

213

Influence of temperature on void collapse in single crystal nickel under hydrostatic compression

MD simulation study on defect evolution and doping efficiency of p-type doping of 3C-SiC by Al ion implantation with subsequent annealing

Hydrogen embrittlement at cleavage planes and grain boundaries in bcc iron—revisiting the first-principles cohesive zone model

Influence of lattice misfit on the deformation behaviour of α2/γ lamellae in TiAl alloys

796

Anisotropic failure behavior of ordered intermetallic TiAl alloys under pure mode-I loading

Amorphization-governed elasto-plastic deformation under nanoindentation in cubic (3C) silicon carbide

Partitioning of interstitial segregants during decohesion: a DFT case study of the Σ3 symmetric tilt grain boundary in ferritic steel

Ab initio study of the combined effects of alloying elements and H on grain boundary cohesion in ferritic steels

Fracture ab initio: A force-based scaling law for atomistically informed continuum models

The shear instability energy: A new parameter for materials design?

Efficient sampling in materials simulation - Exploring the parameter space of grain boundaries

125

First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries

115

Stacking fault based analysis of shear mechanisms at interfaces in lamellar TiAl alloys

106

The role of silicon, vacancies, and strain in carbon distribution in low temperature bainite

673

Interplanar potential for tension-shear coupling at grain boundaries derived from ab initio calculations

Interface properties in lamellar TiAl microstructures from density functional theory

Coupled atomistic-continuum study of the effects of C atoms at α-Fe dislocation cores

Hydrogen embrittlement of a carbon segregated Σ5(310)[001] symmetrical tilt grain boundary in α-Fe

612

Ab initio calculation of traction separation laws for a grain boundary in molybdenum with segregated C impurites

Ab initio prediction of the critical thickness of a precipitate

The mechanical shear behavior of Al single crystals and grain boundaries

112

Simulation of fracture in heterogeneous elastic materials with cohesive zone models

168

Solubility of carbon in α-iron under volumetric strain and close to the Σ5(310)[001] grain boundary: Comparison of DFT and empirical potential methods

Ab initio tensile tests of Al bulk crystals and grain boundaries: universality of mechanical behaviour

Interstitial impurities at grain boundaries in metals: insight from atomistic calculations

100

Ab initio investigation of diamond coatings on steel

Growth and mechanical properties of a MoC precipitate at a Mo grain boundary: an ab initio density functional study

Density-functional investigation of the (113)[-110] twin grain boundary in Co-doped anatase TiO2 and its influence on magnetism in dilute magnetic semiconductors

Understanding ferromagnetism in Co-doped TiO2 anatase from first principles

Transition metal-doped TiO₂ and ZnO - present status of the field

Segregated light elements at grain boundaries in Niobium and Molybdenum

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Crack twin-boundary interactions in lamellar γ-titanium aluminide alloys

Materials Structure and Micromechanics of Fracture 10 (MSMF 10), Brnǒ, Czech Republic

Hydrogen enhanced decohesion in ferritic steels - a reassessment of the first-principles cohesive zone model

European Solid Mechanics Conference 2022 (ESMC 2022), Galway, Ireland

Trapping of hydrogen at grain boundaries in ferritic steels – the role of grain boundary structure and composition

International Seminar Series on the Microstructure of Materials, online event

Hydrogen-enhanced decohesion at grain boundaries in ferritic steels

ADIS Workshop (Ab-Initio Description of Iron and Steel) 2020 online workshop

Segregation and embrittlement at grain boundaries in multicomponent steel – insights from ab-initio calculations

EUROMAT 2019 Stockholm, Sweden

Atomistic aspects of deformation and fracture

DCMS MATERIALS 4.0 summer school Deep Mechanics Dresden, Germany

Is hydrogen-enhanced decohesion at grain boundaries in ferritic steels a consequence of co-segregation? - Insights from ab-initio calculations

ALEMI workshop Vancouver, Canada

Deformation and fracture at grain boundaries: Can we include atomistic effects in mesoscale descriptions via a few physical parameters?

14th International Conference on Fracture, Ixia, Greece

Atomistic origins of deformation at grain boundaries in Al and TiAl

EMRS Spring Meeting 2017, Strasbourg, France

Grain boundary properties: Insights from atomistic simulations and their use in mechanical modeling of materials

SFB 986 Materials Science Colloquium, Technical University Hamburg, Germany

Verformung an Grenzflächen in Al und TiAl: Was lernen wir aus atomistischen Simulationen?

DGM Regionalforum Rhein-Ruhr, Bonn, Germany

Constitutive relationships for grain boundaries from atomistic simulations

ICAMS Advanced Discussions 2016, Bochum, Germany

Grain boundary properties from atomistic simulations and their use in mechanical modelling of materials

Fraunhofer IWS Seminar, Dresden, Germany

Grain boundary properties from atomistic simulations and their use in mechanical modelling of materials

Physikalisches Kolloquium at the Institute of Physics, TU Chemnitz, Germany

Deformation mechanisms of grain boundaries in Al and TiAl from atomistic simulations

DPG Spring Meeting, Regensburg, Germany

Can we model the mechanical properties of grain boundaries based on a few material properties?

Workshop on Understanding Grain Boundary Migration: Theory Meets Experiment, Günzburg, Germany

Energies and mechanical properties of interfaces from ab-initio calculations and their use in mesoscale models

Thomas Young Centre, London, UK

Atomistically informed continuum models for plasticity and fracture of tempered martensite

International Symposium of Plasticity 2015, Montego Bay, Jamaica

Atomistically informed continuum models for plasticity and fracture of martensitic steels

24^th International Workshop on Computational Mechanics of Materials, Madrid, Spain

Insights into mechanical properties of interfaces via atomistic simulations

Seminar at Helmholtz-Zentrum Geesthacht, Geesthacht, Germany

Modelling and understanding interface behaviour by means of atomistic simulations

Summerschool "Interfaces" of the SFB 986, Drochtersen-Hüll, Germany

Atomistically informed continuum models for fracture

AK Mikrostrukturmechanik, Hochschule Osnabrück, Osnabrück, Germany

Modelling and understanding the strength of grain boundaries based on ab-initio results

DPG Spring Meeting 2013, Regensburg, Germany

An atomistic view on interfaces in materials

8th Materials Day, Ruhr-University Bochum, Germany

Scale-bridging modelling of mechanical properties of interfaces

468. Wilhelm und Else Heraeus-Seminar "Ab initio Description of Iron and Steel: Mechanical properties", Ringberg Castle, Tegernsee, Germany

Mechanical properties of interfaces – insights from atomistic simulations

Max-Planck Institute for Iron Research, Düsseldorf

Deformation of ultra-fine-grained and nanocrystalline metals: role of dislocation-grain boundary interaction

Fall Meeting of the Materials Research Society (MRS), Boston (MA), USA

CVD-diamond coatings on heat-treatable steels – experimental and computational Investigation of the adhesive layer system Cr/CrxCy/diamond

Materials Science and Engineering 2008, Nürnberg, Germany

Ab initio study of the ternary layered system Ti-Al-C

Materials Science and Engineering 2008, Nürnberg

Interfacial strength: ab-initio calculation of cohesive zone parameters

8th World Congress on Computational Mechanics WCCM8, Venice, Italy

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Crack twin-boundary interactions in lamellar TiAl alloys

Materials Science and Engineering (MSE) Congress 2022, Darmstadt, Germany

How interfaces dictate plasticity in nanolamellar alloys: An atomistic investigation using lamellar TiAl as a case study

Material Science and Engineering (MSE) Congress 2022, Darmstadt, Germany

Influence of pre-existing defects on nanoindentation: insights from atomistic simulations

Material Science and Engineering (MSE) Congress 2022, Darmstadt, Germany

An efficient method to access the grain boundary parameter space with atomistic simulations

DPG Meeting of the Condensed Matter Section 2022, Universität Regensburg, Germany

An efficient sequential approach to sample the grain boundary parameter space

MRD Materials Day 2022, Ruhr-Universität Bochum, Germany

Sampling the parameter space of grain boundaries with a sequential sampling technique - atomistics meets statistics

4th Young Materials Researchers Day, Ruhr-Universität Bochum, Germany

An efficient sequential approach to sample the grain boundary parameter space

84th Annual Meeting of DPG of the Condensed Matter Section, online event

Sampling of multidimensional energy subspaces of grain boundaries through MD simulations

3rd Young Materials Researchers Day RUB, Bochum, Germany, online 30.11.2020

Ab initio analysis of hydrogen solution, segregation and embrittlement at cleavage plains and at a grain boundary in ferritic steel

Materials Science and Engineering Congress 2020 online conference, TU Darmstadt, Germany

Orientation-dependent fracture behaviour of single crystal and two-phase intermetallic TiAl

Materials Science and Engineering Congress 2020 online conference, TU Darmstadt, Germany

Atomistic simulation of fracture in lamellar TiAl microstructures

ISAM4-2019: The fourth International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics (IIS UTokyo SYMPOSIUM No. 101), Friedrich-Alexander Universität Erlangen-Nürnberg (FAU), Germany

Atomistic simulation of fracture in lamellar TiAl microstructures

ISAM4-2019: The fourth International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics, Friedrich-Alexander Universität Erlangen-Nürnberg (FAU), Germany

Fracture ab initio: a force-based scaling law for atomistically informed continuum models

Canadian Materials Science Conference Vancouver, Canada

Is hydrogen-enhanced decohesion at grain boundaries in ferritic steels a consequence of co-segregation? - Insights from ab-initio calculations

Hydrogen in metals – current understanding and future needs Oxford, United Kingdom

Size independent description of the strain effects on the segregation of carbon and hydrogen in iron

DPG Spring Meeting, Regensburg, Germany

Partitioning of segregating impurities during grain boundary decohesion

DPG Spring Meeting, Regensburg, Germany

Atomistically informed mesoscale modeling of fracture

18th International conference on the strength of materials (ICSMA) Osaka, Japan

Atomistic simulations of size effects in lamellar TiAl alloys

Materials Science and Engineering (MSE) Darmstadt, Germany

Fracture ab initio: Scalable traction-separation laws for single crystals and grain boundaries

10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany

Effects of alloying elements on the H-embrittlement of a C segregated grain boundary in α-Fe

10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany

Atomistic simulations of deformation in lamellar TiAl alloys

10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany

From inter-atomic forces to stress fields at a crack tip - incorporating the results of atomistic calculations into continuum models

DPG Spring Meeting, Berlin, Germany

Efficient sampling in materials simulation − Exploring the five dimensional parameter space of grain boundaries

ICAMS Advanced Discussions, Bochum, Germany

The shear instability energy as a new parameter to characterise deformation behaviour of materials

DPG Spring Meeting, Dresden, Germany

Efficient sampling in materials simulation - Exploring the parameter space of grain boundaries

DPG Spring Meeting, Dresden, Germany

Effects of alloying additions on the H embrittlement of a C segregated Σ5 GB in α Fe

DPG Spring Meeting, Dresden, Germany

Effects of manganese on the hydrogen embrittlement of a Carbon segregated grain boundary in α-Fe

ADIS 2016, Tegernsee, Germany

Molecular dynamics simulations of nano-indentation in lamellar microstructures of TiAl

MSE 2016: Materials Science and Engineering Congress, Darmstadt, Germany

Shear mechanisms at interfaces in lamellar TiAl alloys from atomistic simulations

MSE 2016: Materials Science and Engineering Congress, Darmstadt, Germany

Constitutive relationships for grain boundaries from atomistic simulations for multiscale mechanical modelling of metallic microstructures

Materials Chain International Conference 2016, Bochum, Germany

Constitutive relationships for interfaces from atomistic simulations

ICAMS Advanced Discussions 2016, Bochum, Germany

Interplanar potential for tension-shear coupling at grain boundaries from ab initio calculations

25^th International Workshop on Computational Micromechanics, Bochum, Germany

Shearing behaviour of interfaces: Linking intrinsic properties with deformation mechanisms

DPG Spring Meeting 2015, Berlin, Germany

Influence of alloying elements on the fracture strength of iron

DPG Spring Meeting 2015, Berlin, Germany

Hydrogen embrittlement of a carbon segregated symmetrical tilt grain boundary in α-Fe

DPG Spring Meeting 2015, Berlin, Germany

Atomistic study of deformation mechanisms in TiAl-Ti₃Al lamellar microstructure

Materials Science and Engineering MSE, Darmstadt, Germany

Temperature-dependent shear behaviour of different grain boundaries in aluminum: an MD study

DPG Spring Meeting 2014, Dresden, Germany

Comparison of transition path sampling and metadynamics for the study of solid-liquid interface properties

DPG Spring Meeting, Dresden, Germany

Mechanical properties of interfaces in TiAl α₂/γ lamellar microstructures: atomistic study

Winter School International Seminar on Process Chain Simulation and Related Topics, Institute of Technology, Karlsruhe, Germany

Modelling and understanding the strength of grain boundaries based on ab initio results

TMS Annual Meeting and Exhibition, San Diego, USA

Interface properties and deformation mechanism of TiAl α2/γ lamellar microstructures from atomistic simulations

Materials Day 2013, Ruhr-Universität Bochum, Bochum, Germany

Mechanical models for grain boundaries based on ab-initio result

Materials Day 2013, Ruhr-Universität Bochum, Bochum, Germany

Interface properties and grain boundary mechanics in a TiAl γ/α₂ lamellar microstructure through atomistic simulations

DGM Intermetallics 2013, Bad Staffelstein, Germany

Effect of impurities on inter-granular fracture strength of body centered cubic metals

EUROMAT 2013, Sevilla, Spain

Mechanical properties and deformation behaviour of TiAl/Ti₃Al lamellar microstructures: an atomistic study

EUROMAT 2013, Sevilla, Spain

Atomistically informed continuum models for fracture

13^th International Conference on Fracture, Beijing, China

Modelling and understanding the strength of grain boundaries based on ab-initio results

ICAMS² 2013, International Colloquium on Advanced Materials Simulation, Bochum, Germany

Computational study of the intergranular fracture strength of transition metals in the presence of impurity atoms

DPG Spring Meeting 2013, Regensburg, Germany

Ab-initio prediction of the critical thickness of a coherent precipitate

DPG Spring Meeting 2013, Regensburg, Germany

Mechanical properties of fully lamellar TiAl alloys obtained from a DFT study

DPG Spring Meeting 2013, Regensburg, Germany

The role of coherency strain in the evolution of a metastable precipitate in a molybdenum-carbon binary system

Materials Day 2012, Ruhr-University Bochum, Germany

Multiscale modelling of the influence of C on the intergranular-fracture strength of bcc Mo, W and Fe

MMM 2012 - 6^th International Conference on Multiscale Materials Modeling, Biopolis, Singapore

Efficient ab-initio characterisation of the mechanical behavior of grain boundaries

MMM 2012 - 6^th International Conference on Multiscale Materials Modeling, Biopolis, Singapore

The role of coherency strain in the evolution of a metastable precipitate in the molybdenum-carbon binary system

MMM 2012, 6^th international conference on multiscale materials modeling, Biopolis, Singapore

Role of coherency strain in the stabilization of a metastable precipitate of the Mo-C binary system

ICSMA 16, Bangalore, India

Role of coherency strain in the stabilization of a metastable precipitate of the Mo-C binary system

DPG spring meeting, Berlin, Germany

C at Σ5 symmetrical tilt grain boundary in Mo - from ab-initio results to traction-separation law

DPG Spring Meeting 2012, Berlin, Germany

Ab-initio study of the mechanical shear behavior of Al with and without normal stress

DPG Spring Meeting 2012, Berlin, Germany

Influence of C on the mechanical properties of a Σ5 STGB in Mo: ab-initio study

1^st Austrian-German workshop on Computational Materials Design, Kramsach, Austria

The role of coherency strain on the structural stability of a metastable precipitate in Mo-C binary system

1^st Austrain German workshop on computational materials design, Kramsach, Austria

Ab-initio investigation of the influence of carbon on the mechanical properties of the sigma-5 symmetrical tilt grain boundary in molybdenum

EUROMAT 2011 - European Congress on Advanced Materials and Processes, Montpellier, France

The role of interface energy in the evolution of a metastable phase in the molybdenum-carbon binary system

EUROMAT 2011 - European Congress on Advanced Materials and Processes, Montpellier, France

Ab-initio study of the shear properties of aluminium with different methods

EUROMAT 2011 - European Congress on Advanced Materials and Processes, Montpellier, France

Ab-initio study of the γ-surfaces of aluminium bulk and grain boundaries

ψ-k/CECAM/ccp9 graduate school, Oxford, UK

Alloying with light elements

Materials Design in Chemical Compound Space Workshop, IPAM, Institute for Pure and Applied Mathematics, UCLA, Los Angeles, USA

Light elements and deformation mechanisms

ICAMS Advanced Discussions, Bochum, Germany

The solubility of carbon in bcc iron under volumetric strain: comparison of DFT and empirical methods

468. Wilhelm und Else Heraeus-Seminar "Ab initio Description of Iron and Steel: Mechanical properties", Ringberg Castle, Tegernsee, Germany

Influence of light elements on the mechanical properties of interfaces in transition metals

468. Wilhelm und Else Heraeus-Seminar "Ab initio Description of Iron and Steel: Mechanical properties", Ringberg Castle, Tegernsee, Germany

The solubility of carbon in bcc iron under volumetric strain: comparison of DFT and empirical methods

Fifth International Conference on Multiscale Materials Modeling (MMM2010), Freiburg, Germany

Ab-initio characterisation of the mechanical behavior of grain boundaries

DPG Spring Meeting 2010, Regensburg, Germany

Cohesive element model for simulation of crack growth in composite materials

International Conference on Crack Paths, Vincenza, Italy

Cohesive laws for grain boundaries from ab initio calculations

Euromat 2009, Glasgow, UK

Ab-initio investigation of the mechanical properties of grain boundaries in aluminum

Euromat 2009, Glasgow, UK

Elastic and plastic properties of special grain boundaries in aluminium

DPG Spring Meeting 2009, Dresden, Germany

Elastic and Plastic Properties of Special Grain Boundaries

ICAMS, Room 1102

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Professional Experience

since 2008
Research group leader at ICAMS

2006-2008
Research group leader, Department of Materials Science, Friedrich-Alexander University, Erlangen-Nürnberg, Germany

2005-2006
Postdoc, Institute of opto and solid state electronics, Technical University Chemnitz, Germany

2003-2005
Postdoc, Materials Department, University of California Santa Barbara, California, USA

Education

PhD in physics, Max Planck-Institute for Metals Research, Stuttgart

Study of physics at the University of Stuttgart

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ICAMS - Interdisciplinary centre for advanced materials simulation

ICAMS Members

PD Dr. habil. Rebecca Janisch

My mission:

Research Interests:

Professional Experience

Education