Advanced Methods

The development of novel materials and processes under consideration of upscaling, safety and sustainability requires the permanent development of latest state-of-the-art and often long-term methodological research projects which led to the development of novel experimental, processing, observation, in-situ-probing, simulation and machine learning tools.

pyiron - an integrated development environment (IDE) for <br />computational materials science
Complex simulation protocols combine distinctly different computer codes and have to run on heterogeneous computer architectures. To enable these complex simulation protocols, the CM department has developed pyiron. more
Combining concepts of semiconductor physics and corrosion science, we develop a novel approach that allows us to perform ab initio calculations under controlled potentiostat conditions for electrochemical systems. The proposed approach can be straightforwardly applied in standard density functional theory codes. more
The balance between different contributions to the high-temperature heat capacity of materials can hardly be assessed experimentally. In this study, we develop computationally highly efficient ab initio methods which allow us to gain insight into the relevant physical mechanisms. Some of the results have lead to breakdown of the common interpretation of temperature dependencies. more
It is very challenging to simulate within DFT extreme electric fields (a few 1010 V/m) at a surface, e.g. for studying field evaporation, the key mechanism in atom probe tomography (APT). We have developed a straight-forward scheme to incorporate an ideal plate counter-electrode in a nominally charged repeated-slab calculation by means of a generalized dipole correction of the standard electrostatic potential obtained from fully periodic FFT. more
At finite temperatures lattice vibrations and magnetic fluctuations are coexisting. To study potential coupling effects, a method is required, which considers both, the spin and the lattice degrees of freedom, simultaneously. We develop and implement such a method by combining atomistic spin dynamics with ab initio molecular dynamics. more
ECCI is an imaging technique in scanning electron microscopy based on electron channelling applying a backscatter electron detector. It is used for direct observation of lattice defects, for example dislocations or stacking faults, close to the surface of bulk samples. more
This work led so far to several high impact publications: for the first time nanobeam diffraction (NBD) orientation mapping was used on atom probe tips, thereby enabling the high throughput characterization of grain boundary segregation as well as the crystallographic identification of phases. more
The project focuses on development and design of workflows, which enable advanced processing and analyses of various data obtained from different field ion emission microscope techniques such as field ion microscope (FIM), atom probe tomography (APT), electronic FIM (e-FIM) and time of flight enabled FIM (tof-FIM). more
The LAPLACE Project: preparation and transfer of specimens <br />for electron microscopy and atom probe tomography <br />under ultra-high vacuum and cryogenic conditions
The Atom Probe Tomography group in the Microstructure Physics and Alloy Design department is developing integrated protocols for ultra-high vacuum cryogenic specimen transfer between platforms without exposure to atmospheric contamination. more
Rapid Alloy Prototyping: Compositional and Thermomechanical <br />High-Throughput Bulk Combinatorial Design of Structural Materials: <br />Example of 30Mn–1.2C–xAl Triplex Steels
We introduce a new experimental approach to the compositional and thermomechanical design and rapid maturation of bulk structural materials. This method, termed Rapid Alloy Prototyping (RAP), is based on semi-continuous high-throughput bulk casting, rolling, heat treatment and sample preparation techniques. 45 material conditions – i.e. 5 alloys with systematically varied composition, each modified by 9 different aging treatments – were produced and investigated within 35 hours. This accelerated screening of the tensile, hardness and microstructural properties as a function of chemical and thermomechanical parameters allows for the highly efficient and knowledge-based design of bulk structural alloys. more
Development and applications of a high temperature nano-/micro <br />mechanics device with a novel temperature measurement approach
A novel design with independent tip and sample heating is developed to characterize materials at high temperatures. This design is realized by modifying a displacement controlled room temperature micro straining rig with addition of two miniature hot stages. more
Coupling of Scanning Flow Cell to Analytical Tools
Automation of combined experimental setup consisting of Inductively Coupled Plasma Mass (ICP-MS) and Scanning Flow Cell (SFC). more
Crystal Plasticity (CP) modeling [1] is a powerful and well established computational materials science tool to investigate mechanical structure–property relations in crystalline materials. It has been successfully applied to study diverse micromechanical phenomena ranging from strain hardening in single crystals to texture evolution in polycrystalline aggregates. more
A high degree of configurational entropy is a key underlying assumption of many high entropy alloys (HEAs). However, for the vast majority of HEAs very little is known about the degree of short-range chemical order as well as potential decomposition. Due to slow diffusivity, characteristic for e.g. refractory HEAs, chemical ordering is hardly ever approached under typical experimental conditions but could potentially influence creep properties long-term applications. In this project we study the phase stability and short-range order of selected refractory HEAs computationally. more
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