Ruhr-Universität Bochum
Interdisciplinary Centre for Advanced Materials Simulations (ICAMS)
Address
Universitätsstraße 150
44801 Bochum
Deutschland
GERiT
This institution in GERiT
44801 Bochum
Projects
Research Grants
Current projects
Artificial Intelligence for Intermetallic Materials
(Applicant
Hammerschmidt, Thomas
)
Atomistic simulation of alumina grain boundary structure and diffusion
(Applicant
Drautz, Ralf
)
Atomistic simulations of H trapping at grain boundaries in ferritic alloys
(Applicants
Hammerschmidt, Thomas
;
Janisch, Rebecca
)
Automated identification of dislocation structures from experimental Laue microdiffraction patterns
(Applicant
Stricker, Markus
)
Deformation and failure mechanisms in austenitic steel under coupled compressive and torsional loading
(Applicants
Hanke, Stefanie
;
Hartmaier, Alexander
)
Improving the thermal stability of oxide ceramic composites: Study of fiber-matrix interactions by combining experiments and phase-field modeling
(Applicants
Kundin, Julia
;
Saint Martin Almeida, Renato
)
Influence of hydrogen on the deformation-induced martensitic transformation and crack development in metastable austenitic steels. An approach combining experiment and atomistic simulations
(Applicants
Kagay, Brian
;
Mrovec, Matous
;
Weihe, Stefan
)
Kirkendall porosity in diffusion couples: Formation and morphological unstable growth investigated by synchrotron X-ray tomography and phase-field simulation
(Applicants
Camin, Bettina
;
Kundin, Julia
)
Machine learning the thermodynamics of complex materials with ab initio accuracy
(Applicants
Grabowski, Blazej
;
Körmann, Fritz
)
Molecular ferroelectrics for electrocaloric cooling (MOLECTRA)
(Applicants
Grünebohm, Anna
;
Shvartsman, Vladimir V.
)
Multi-scale modelling of plasticity in W-Mo-Nb ternary refractory alloys over broad temperature range
(Applicant
Starikov, Ph.D., Sergei
)
Phase-field modelling of martensitic transformation in low alloyed steel considering the effect of large elasto-plastic deformation
(Applicant
Shchyglo, Oleg
)
Completed projects
Ab initio based calculation of the stability of selected TCP precipitates in steels: Temperature and interface effects
(Applicants
Hammerschmidt, Thomas
;
Hickel, Tilmann
)
Atomic-level theoretical and experimental study of lattice dislocations in perovskites
(Applicants
Mrovec, Matous
;
Sigle, Wilfried
)
Atomistic modeling and simulation of nanocomposite thin films
(Applicants
Meyer, Bernd
;
Mrovec, Matous
)
Atomistic simulations of dislocations in bcc high-entropy alloys
(Applicant
Cak, Ph.D., Miroslav
)
Automated analysis and validation of interatomic potentials for application in Materials Science
(Applicants
Drautz, Ralf
;
Neugebauer, Jörg
)
Brittle-to-ductile transition in tungsten single and polycrystals: Microstructure and failure mechanisms
(Applicants
Gumbsch, Peter
;
Hartmaier, Alexander
;
Weygand, Sabine Maria
)
Brittle-to-ductile transition in tungsten single and polycrystals: Microsturcture and failure mechanisms
(Applicant
Weygand, Sabine Maria
)
Brittle-to-ductile transition in tungsten single and polycrystals: Microsturcture and failure mechanisms
(Applicant
Hartmaier, Alexander
)
Composition dependence and thermal hysteresis of martensitic transformations in Ni-Ti based shape memory alloys
(Applicant
Shchyglo, Oleg
)
Coupling of irreversible plastic rearrangements and heterogeneity of the local structure during deformation of metallic glasses
(Applicants
Varnik, Fathollah
;
Wilde, Gerhard
)
Deformation via the Transformation of Hierarchical Microstructures
(Applicant
Brinckmann, Steffen
)
Development, validation and application of a magnetic bond order potential for the Fe-C system
(Applicant
Mrovec, Matous
)
Entwicklung und Validierung einer skalenüberbrückenden Methode zur Beschreibung von Verformung und interkristallinem Bruch in Molybdän
(Applicants
Eisenlohr, Ph.D., Philip
;
Janisch, Rebecca
)
Experimental and theoretical investigations of the dynamics of collective phenomena in blood II: Towards a physically more realistic model
(Applicants
Franke, Thomas
;
Varnik, Fathollah
)
Exploration of phase stability, functional and mechanical properties in refractory- and noble-metal-based multiple-principal element alloys
(Applicants
Drautz, Ralf
;
Ludwig, Alfred
)
Integrated Combinatorial control of Electrical and Thermal transport properties in Silicides
(Applicants
Drautz, Ralf
;
Ludwig, Alfred
)
Investigation of the influence of carbon on the dislocation mobility in alpha-iron using atomistic simulations
(Applicant
Hartmaier, Alexander
)
Libxc - functionals for density-functional theory
(Applicant
Marques, Miguel
)
Magnetism in iron alloys: thermodynamics, kinetics and defects
(Applicants
Divinski, Sergiy
;
Drautz, Ralf
;
Hickel, Tilmann
)
Mechanisms of brittle-ductile transition and material removal in diamond cutting of silicon carbide
(Applicant
Hartmaier, Alexander
)
Metadynamic Simulations to determine the free energy profile of shear in Aluminium single crystals and at grain boundaries
(Applicant
Janisch, Rebecca
)
Nucleation in metals and metal alloys – An atomistic view
(Applicant
Rogal, Jutta
)
Stability of alumina- and mullite-based fibers by thermal exposure: experimental study and phase-field modeling
(Applicants
Kundin, Julia
;
Tushtev, Kamen
)
Unbiased materials design: the inverse problem in electronic structure calculations
(Applicant
Marques, Miguel
)
Wetting and capillarity driven grain rearrangement and microstructure evolution during liquid phase sintering: Solubility and particle size effects
(Applicant
Varnik, Fathollah
)
Workshops for Early Career Investigators
Completed projects
Nachwuchsakademie "Materialwissenschaft, Werkstofftechnik, Charakterisierung, Simulation und Umformtechnik"
(Applicant
Hartmaier, Alexander
)
Scientific Networks
Completed projects
Assessment of atomistic simulations
(Applicant
Lysogorskiy, Yury
)
Independent Junior Research Groups
Current projects
Scale-bridging computational design of multifunctional ferroelectric composites
(Applicant
Grünebohm, Anna
)
Research Fellowships
Completed projects
Ab initio study of high entropy alloys: Ground state properties and beyond
(Applicant
Körmann, Fritz
)
Thermodynamik von Polymeren an Grenzflächen
(Applicant
Varnik, Fathollah
)
Major Research Instrumentation
Completed projects
Rasterelektronenmikroskop
CRC/Transregios
Current projects
Lattice Boltzmann simulations of reacting flows in small-scale static and moving beds of particles with complex shapesA
(Project Heads
Thévenin, Dominique
;
Varnik, Fathollah
)
Completed projects
Atomistic modelling of the local distribution of elements and its influence on elements of the microstructure
(Project Heads
Drautz, Ralf
;
Hammerschmidt, Thomas
)
Diffusion and defect interactions in the γ/γ’ microstructure
(Project Heads
Drautz, Ralf
;
Rogal, Jutta
)
Micromechanical analysis of dislocation networks at dynamic ɣ/ɣ’ interfaces
(Project Head
Stricker, Markus
)
Microstructural creep model for superalloys under complex thermomechanical loads
(Project Heads
Hartmaier, Alexander
;
Ma, Anxin
)
Modeling of thermomechanical fatigue of additively manufactured components
(Project Head
Hartmaier, Alexander
)
Real-time (pseudo-)spin transport and dynamics in transition metal dichalcogenides
(Project Head
Marques, Miguel
)
Priority Programmes
Current projects
Design and mechanical properties of compositionally complex alloys from twinning-induced towards bidirectional transformation-induced plasticity (MULTI-TRIP CCAs)
(Applicants
Körmann, Fritz
;
Raabe, Dierk
)
Completed projects
Coarse grained models for large scale atomistic simulations of spin and lattice dynamics
(Applicant
Opahle, Ingo
)
First-principles simulation of magnetocaloric and electrocaloric effects in nanostructured films
(Applicant
Grünebohm, Anna
)
Impact of electric fields on grain growth in strontium titanate
(Applicants
Gumbsch, Peter
;
Hoffmann, Michael J.
)
Non-equilibrium flow at gradient surfaces: Fluid kinetics of droplets and particle motion
(Applicants
Müller-Buschbaum, Peter
;
Stamm, Manfred
;
Varnik, Fathollah
)
On the effect of thermo-mechanical and chemo-mechanical coupling on the structural and functional properties of shape memory polymers (SMPs) II: Effect of superimposed mechanical stresses during chemically affected actuation and exploring the strong coupling limit
(Applicants
Eggeler, Gunther
;
Steeb, Holger
;
Varnik, Fathollah
)
Spatially resolved modeling and characterization of (de-)intercalation in Li-Ion battery materials
(Applicants
Drautz, Ralf
;
Ludwig, Alfred
;
Schuhmann, Wolfgang
;
Steinbach, Ingo
)
Collaborative Research Centres
Current projects
Data-guided experimentation and machine learning
(Project Head
Stricker, Markus
)
Efficient and highly accurate interatomic potentials for defect phase simulation
(Project Heads
Drautz, Ralf
;
Huber, Liam
;
Neugebauer, Jörg
)
FAIR collection, curation and management of multidimensional research data
(Project Heads
Banko, Lars
;
Stricker, Markus
)
SFB 1394: Structural and Chemical Atomic Complexity: From Defect Phase Diagrams to Material Properties
(Spokesperson
Korte-Kerzel, Ph.D., Sandra
)
Simulation of segregation and ordering at CCSS surfaces
(Project Head
Drautz, Ralf
)
Completed projects
3D molecular-dynamics simulations of structural and functional characteristics of shape memory alloys
(Project Heads
Drautz, Ralf
;
Kastner, Oliver
)
Predicting the atomic structure of oxide interfaces
(Project Head
Marques, Miguel
)
Simulation von Formgedächtnis-Bauteilen und Schlüsselexperimenten
(Project Heads
Hackl, Klaus
;
Hartmaier, Alexander
;
Hoppe, Ulrich
;
Kastner, Oliver
)
Research Units
Current projects
Application of phase-field simulation of solidification and texture evolution to diffusion chronometry
(Applicant
Kundin, Julia
)
FOR 2881: Diffusion Chronometry of magmatic systems
(Spokesperson
Chakraborty, Ph.D., Sumit
)
Completed projects
Experimental and theoretical investigations of the structure and the properties of Ti-Ta-X-Y and Co-Ni-Ga-X high-temperature shape Memory alloys: Syncrotron and Neutron diffraction and atomistic modelling
(Applicants
Rogal, Jutta
;
Schmahl, Wolfgang W.
)
NFDI technical and methodological consortia
Current projects
FAIRmat – FAIR Data Infrastructure for Condensed-Matter Physics and the Chemical Physics of Solids
(Spokesperson
Draxl, Claudia
)
NFDI-MatWerk - National Research Data Infrastructure for Materials Science & Engineering
(Spokesperson
Eberl, Christoph
)
