ICAMS » Research » Project Groups » Defects and Elementary Processes

Group Coordinator

PD Dr. habil. Rebecca Janisch

Research Group Leader

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

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

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

Research Interests:

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

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

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

Hydrogen-enhanced decohesion at grain boundaries in ferritic steels Co-authors Abril Azócar Guzmán, Xiang Huang, Joengwook Jeon Abstract attached

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

Atomistic aspects of deformation and fracture

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

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

Atomistic origins of deformation at grain boundaries in Al and TiAl

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

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

Constitutive relationships for grain boundaries from atomistic simulations

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

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

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

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

Atomistically informed continuum models for plasticity and fracture of tempered martensite

Atomistically informed continuum models for plasticity and fracture of martensitic steels

Insights into mechanical properties of interfaces via atomistic simulations

Modelling and understanding interface behaviour by means of atomistic simulations

Atomistically informed continuum models for fracture

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

An atomistic view on interfaces in materials

Scale-bridging modelling of mechanical properties of interfaces

Mechanical properties of interfaces – insights from atomistic simulations

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

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

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

Interfacial strength: ab-initio calculation of cohesive zone parameters

Sampling of multidimensional energy subspaces of grain boundaries through MD simulations

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

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

Atomistic simulation of fracture in lamellar TiAl microstructures

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

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

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

Partitioning of segregating impurities during grain boundary decohesion

Atomistically informed mesoscale modeling of fracture

Atomistic simulations of size effects in lamellar TiAl alloys

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

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

Atomistic simulations of deformation in lamellar TiAl alloys

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

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

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

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

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

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

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

Shear mechanisms at interfaces in lamellar TiAl alloys from atomistic simulations

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

Constitutive relationships for interfaces from atomistic simulations

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

Shearing behaviour of interfaces: Linking intrinsic properties with deformation mechanisms

Influence of alloying elements on the fracture strength of iron

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

Atomistic study of deformation mechanisms in TiAl-Ti₃Al lamellar microstructure

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

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

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

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

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

Mechanical models for grain boundaries based on ab-initio result

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

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

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

Atomistically informed continuum models for fracture

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Alloying with light elements

Light elements and deformation mechanisms

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

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

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

Ab-initio characterisation of the mechanical behavior of grain boundaries

Cohesive element model for simulation of crack growth in composite materials

Cohesive laws for grain boundaries from ab initio calculations

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

Elastic and plastic properties of special grain boundaries in aluminium

Elastic and Plastic Properties of Special Grain Boundaries

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

Group Coordinator

PD Dr. habil. Rebecca Janisch

Research Interests: