Projects
AMS 03 02 Kinetics of the formation of complex phases in steel
Within this project the growth of complex phases is investigated using molecular dynamics and adaptive kinetic Monte Carlo simulations. One of the focus points is the development of a polyhedron analysis... Continue reading "Kinetics of the formation of complex phases in steel"AMS 12 03 Application of tight-binding and bond-order potentials to interfaces and complex phases
Bond-order potentials (BOPs), which are based on the tight-binding approximation for determining the energy of a system of many interacting atoms, allow for solving this problem in the real space. While... Continue reading "Application of tight-binding and bond-order potentials to interfaces and complex phases"AMS 12 04 Silicon based thermoelectric materials: a high throughput combinatorial search
Waste heat is one of the main sources for energy loss. Thermoelectrics may be used for an efficient conversion of this waste heat, provided suitable materials are available. For practical use materials... Continue reading "Silicon based thermoelectric materials: a high throughput combinatorial search"AMS 12 05 The influence of light elements on precipitates of complex phases in steel
Refractory elements are necessary additions in powder metallurgy steels because they contribute to the enhancement of their creep and wear resistance at elevated temperatures. These elements exist either... Continue reading "The influence of light elements on precipitates of complex phases in steel"AMS 12 06 Modelling thermoelectric properties
In the first part of the project two sulphur systems will be selected based on the results of a high-throughput density functional investigations. The electronic transport properties of these two systems... Continue reading "Modelling thermoelectric properties"AMS 12 07 Modelling thermal conductivity in nanostructured materials
For a systematic improvement of thermoelectric materials it is necessary to gain a detailed atomistic understanding of thermal transport. The present project aims at development and application of methods... Continue reading "Modelling thermal conductivity in nanostructured materials"AMS 18 01 Defects in cathode materials for Li-ion batteries
Lithium ion battery materials undergo significant volume change during charging and discharging, which, dependent on the material, is connected to a change of the crystallographic structure. This causes... Continue reading "Defects in cathode materials for Li-ion batteries"AMS TAR 07 Coupling phenomena in energy conversion materials
For the transfer of energy between the electrons and the phonons is an essential mechanism for energy convergence materials. The present project aims at development and application of methods for the calculation... Continue reading "Coupling phenomena in energy conversion materials"CMD 03 01 Magnetic contributions to the free energy of metals: application to the different phases of iron
A key quantity in fully characterizing the thermodynamic properties of materials and steels is the Helmholtz free energy of their individual structural and magnetic phases. Simulation tools that are well... Continue reading "Magnetic contributions to the free energy of metals: application to the different phases of iron"DEM A1 01 Atomistic modelling of the interaction of dislocations with point defects in iron and steel
Extended defects in iron and the influence of carbon on them on an atomistic scale are of special interest for the understanding of plasticity in steel. Despite their accuracy, due to efficiency reasons... Continue reading "Atomistic modelling of the interaction of dislocations with point defects in iron and steel"DEM A2 01 Trends in grain-boundary segregation
The project aims at building simplified models of the bonding which governs the segregation of light elements at and cohesion of grain boundaries in steel. The project is divided into three major parts.... Continue reading "Trends in grain-boundary segregation"DEM C1 01 Influence of microstructure on mechanical properties of tempered martensite
Ferritic steels with a tempered lath martensite microstructure are used in many applications of technological and economic importance, for example power generation, chemical plant and aerospace. The microstructure... Continue reading "Influence of microstructure on mechanical properties of tempered martensite"DEM C2 01 Fracture initiation and propagation along phase and grain-boundaries
Based on microstructural properties like grain size, orientation, inclusion distributions or other features a scheme is established to evaluate the cycle time to crack initiation of the material. .Continue reading "Fracture initiation and propagation along phase and grain-boundaries"DFG FOR1766 TP3 Atomistic modelling of phase transitions in high-temperature shape memory alloys
Since the discovery of shape memory alloys (SMAs), much progress has been made both in the scientific understanding and application of these multifunctional materials. Because of their unique behaviour... Continue reading "Atomistic modelling of phase transitions in high-temperature shape memory alloys"DFG SFB/TR103 C1 Comparison of Ni-based and Co-based superalloys
Single crystal superalloys based on Ni are commonly used as turbine blades in industrial gas turbines for aero engines and power plants. The observation of a stable Co3(Al,W) phase with L12 structure showed... Continue reading "Comparison of Ni-based and Co-based superalloys"DFG SFB/TR103 C2 Influence of central d-band elements: mobility, segregation, and interaction with defects in Ni-base superalloys
Our project focuses on improving the understanding of the role of refractory elements in the context of Ni-based superalloys. The beneficial effect of these alloying additives on the high-temperature alloy... Continue reading "Influence of central d-band elements: mobility, segregation, and interaction with defects in Ni-base superalloys"DFG SFB/TR103 C4 Micromechanical modelling of fundamental creep mechanisms in superalloy single crystals.
The typical microstructure of single crystalline superalloys contains relatively soft narrow γ-matrix channels and hard cubic γ′-precipitates. This microstructure confines and controls dislocation... Continue reading "Micromechanical modelling of fundamental creep mechanisms in superalloy single crystals."DFG SFB/TR103 C5 Phase-field simulation of microstructure evolution during solidification, heat treatment and under service conditions
The project examines the evolution of microstructure in single crystal Ni-base superalloys upon solidification, heat treatment and high temperature applications by means of phase-field simulations. The... Continue reading "Phase-field simulation of microstructure evolution during solidification, heat treatment and under service conditions"DFG SFB/TR103 C6 SAPIENS model platform for Co/Ni-superalloys – integration of experimental and theoretical data
Constitution based functions of the properties of Ni-Co superalloys via CALPHAD are illustrated to define strategies for alloy optimization. The newly established SAPIENS format is extended to an “intelligent”... Continue reading "SAPIENS model platform for Co/Ni-superalloys – integration of experimental and theoretical data"HPC 01 01 Investigation of the influence of carbon on the dislocation mobility in iron
In this project, the influence of soluted carbon in ferrite on the mechanisms of plastic deformation are to be studied using atomistic simulations. For this case, a coupling mechanisms between classical... Continue reading "Investigation of the influence of carbon on the dislocation mobility in iron"HPC 19 01 Data distributed parallelization of bond-order potential code BOPfox
The use of bond-order potentials (BOPs) represents a powerful method for extracting information about the micro-mechanical properties and transformations of materials, but also providing efficient large-scale... Continue reading "Data distributed parallelization of bond-order potential code BOPfox"HPC 19 02 Adaptive load balancing in short range particle simulations
In short range particle simulations, efficient parallel execution on multiple CPUs is typically achieved by the use of spatial decomposition of the total simulation volume. A straightforward subdivision... Continue reading "Adaptive load balancing in short range particle simulations"HPC 19 03 Large scale simulation of multiphase field problems
Multiphase field simulations often require long computation times as well as large amounts of memory to store a multitude of phase fields with different properties. The application of distributed memory... Continue reading "Large scale simulation of multiphase field problems"IEHK 05 02 Diffusion controlled bainitic phase transformation
The bainitic structure is of considerable importance in the design of high strength steels because of its combination of excellent strength and toughness. This project aims at the description of bainitic... Continue reading "Diffusion controlled bainitic phase transformation"IEHK 05 05 Microstructure based modelling of aging kinetics and mechanical properties of dual phase steels
Aims:Quantification of microscopic structural measures in DP steels Identification of BH properties as function of processing parameters Development of a multi zone model to predict the BH effect Modelling... Continue reading "Microstructure based modelling of aging kinetics and mechanical properties of dual phase steels"LWW 07 01 Orientation relationships and variant selection in plate and lath martensite
Martensitic phase transformations exhibit close relationships between morphology and crystallography. Electron backscatter diffraction (EBSD), which allows the acquisition of spatially coupled crystallographic... Continue reading "Orientation relationships and variant selection in plate and lath martensite"MMM 02 06 Crack propagation along interfaces in multiphase TiAl lamellar alloys
There are several potential applications that have been identified for TiAl-based alloys in the aerospace, automotive and turbine power generation markets. TiAl-based alloys with two-phase structures consisting... Continue reading "Crack propagation along interfaces in multiphase TiAl lamellar alloys"MMM 02 07 Metadynamics simulations to determine the free energy of grain boundaries during shear
Grain boundaries in metals and alloys influence the deformability and strength of the material. They interact with dislocations and represent weak links in the microstructure at which cracks can nucleate.... Continue reading "Metadynamics simulations to determine the free energy of grain boundaries during shear"MMM 05 04 Dislocation density-based crystal plasticity model for phase-field simulation
During the thermal and mechanical treatment of materials, martensitic phase transformations will cause internal stresses in metallic microstructures due to the volumetric and shape change of the crystal... Continue reading "Dislocation density-based crystal plasticity model for phase-field simulation"MMM 09 01 Interaction of C and Si at interfaces in bainitic steels
In this project we are investigating on the one hand the role of Si in the solubility and diffusion properties of C in different phases and at different phase and grain boundaries as they occur in nanobainitic... Continue reading "Interaction of C and Si at interfaces in bainitic steels"MMM 15 03 Influence of inclusions on the evolution of the cyclic stress-strain curve
STKS 04 04 Interaction of Cu-nanoclusters with piezoelectric substrates
Metal/oxide systems, e.g., Cu/ZnO, are used as catalyst in heterogeneous catalysis, which is a process where the phase of the catalyst differs from that of the reactants. These kinds of processes are of... Continue reading "Interaction of Cu-nanoclusters with piezoelectric substrates"STKS 06 01 Non-linear response and shear banding in amorphous solids
There is growing evidence that the flow of driven amorphous solids is not homogeneous, even if the macroscopic stress is constant across the system [1,2]. Recent event driven molecular dynamics simulations... Continue reading "Non-linear response and shear banding in amorphous solids"STKS 08 03 Stability in production processes - metallic semi-finished texture development
Production processes are generally dependent on a stable process window in order to be industrially usable. By modern management and control procedures, the working range can be expanded in a stable process... Continue reading "Stability in production processes - metallic semi-finished texture development"STKS 08 04 Precipitation and deformation in Al-alloys
Aluminium alloys importance on the broad fields of engineering is unbroken and therefore the research of scientific backgrounds is still of significant interest. The understanding of complex processing... Continue reading "Precipitation and deformation in Al-alloys"STKS 11 01 Sustainable development of a thermodynamic steel database: physical properties
Thermodynamic models used in the so called CALPHAD databases, describe the temperature dependence of Gibbs energy of pure elements and its derivatives from room temperature to the melt. Thermodynamic properties... Continue reading "Sustainable development of a thermodynamic steel database: physical properties"STKS 11 03 Express Support for CALPHAD users
STKS has expertise in Thermodynamic and Diffusion Calculations and can provide solutions for related problems by internal and external demands. Support on simulations, information about thermodynamic models,... Continue reading "Express Support for CALPHAD users"STKS 11 04 Sapiens Mundi
In order to use all theoretical tools available for modeling Gibbs energies, a new type of CALPHAD Gibbs energy database is created and extended to include more elements such as Co, MN, Nb, Re, Ru, Ti,... Continue reading "Sapiens Mundi"STKS 16 04 Mg-Al alloy solidification
The 3D grain structure of an Mg-Al alloy after solidification will be simulated. Nucleation will be treated according to the model as described in dependent on the balance between heat extraction and release... Continue reading "Mg-Al alloy solidification"STKS 16 05 Three dimensional simulations of flow effects on dendritic spacing: a study of the scaling laws
The fundamental problem of the selection of the primary spacing of dendritic arrays in directional solidification is reasonably well understood in the absence of convection. The theoretical model by Warren... Continue reading "Three dimensional simulations of flow effects on dendritic spacing: a study of the scaling laws"STKS 18 01 Spatially resolved modelling of (de-)intercalation in Li-Ion battery materials (SP4)
Charging and discharging processes in lithium ion batteries are connected with intercalation and deintercalation of lithium into/ from the electrode material. While (de-)intercalation is in progress, voltage... Continue reading "Spatially resolved modelling of (de-)intercalation in Li-Ion battery materials (SP4)"
