We investigate material behaviors and predict material properties using theoretical and computational methods based on solid-state physics and materials mechanics. Our ambition is to design material structures with targeted properties and functions. We identify the effects of crystalline defects and microstructures on the material behavior, and we explore means to avoid negative or exploit positive effects.
Using simulator-based methods based on theoretical solid-state physics and materials mechanics, we can resolve material behavior and predict material properties.
offer you pragmatic access to the diverse possibilities of atomic materials modeling by means of customized solutions.
investigate and evaluate, in physical terms, new types of materials and check their potentials in regard to the required property profile.
reduce trial-and-error loops by searching the large scope of possibilities of materials development and optimization quickly and efficiently.
develop model systems for materials in their complex application or manufacturing context and reduce them to the decisive factors. In this way we offer pathbreaking decision-making tools for materials design and materials optimization. The value of our simulation calculations can be realized from the insights and explanations of the internal mechanisms of materials and to cause-and-effect relationships.
We resolve the correlation between the physical properties of a material on the one hand and its atomic and electronic structures on the other. We provide understanding of the underlying mechanisms and relationships, and this enables you to optimize the starting materials of your products and thus to adapt them to specific operating conditions and requirements:
Structural properties such as atomic crystal structure and chemical composition
Thermodynamic properties such as energy of formation and phase stability
Mechanical properties such as elastic constants and mechanical tensions
Electrical properties such as electrical conductivity, band structure and dielectric constants
Magnetic properties such as magnetization and anisotrophy
Optical properties such as transparency and reflectivity
Thermal properties such as the coefficient of thermal expansion
Kinetic properties such as energy barriers for nuclear diffusion processes
Development and use of complex functional materials.
Products in which material combinations and the interaction of materials decide the function.
Functional components for where the most extreme demands are made regarding the reliability and function of materials and components and on error rates in production.
Development and improvement of materials where trial-and-error loops are uneconomic and do not lead to a solution, and where a fundamental understanding of the problem is required.
For example in lighting technology, in steel or ceramics manufacture, in photovoltaics or in electromagnetic generators and motors, in energy storage and energy conversion systems.
Unwanted or unintended changes in the properties or function of the material manufactured or used (e.g. failure or breakdown of protective layers, interface reactions in layer sequences, the formation of mixed phases)
We investigate the causes of failure in materials due to microstructural changes. This allows the manufacturing process to be designed such that the optimum microstructure is obtained and the strength and working life of the material is improved. Separations and structural defects in iron and steel.
Prediction of the influence of additives on functional properties. Ferro-electric ceramic materials for piezo applications.
Understanding of the optical and electronic properties of semiconductor materials through band-structure engineering. Optically transparent, electronically conductive oxides.
Improvement to materials (e.g. protection against corrosion and damage from hydrogen)
We investigate and model diffusion processes for an understanding of corrosion and embrittlement. The knowledge gained is used to develop effective protective layers and to achieve an extended material service life. Hydrogen in iron and steel.
New development of materials and substitution of materials (e.g. magnet, battery and piezo materials)
We investigate the behavior of individual atoms in your material-specific environment, such as lithium ions in battery substances, for example. NZP materials as a solid-state electrolyte for lithium-ion batteries.
We develop efficient, rapid methods of finding replacements for critical elements such as costly raw materials or additives that are harmful to health, or for reducing the amount of such elements that are in use. New hard magnets without rare earth metals.
Multiscale modeling for the virtual development of polycrystalline materials; reliability and long life of carbide, nitride and oxide ceramics.
Development of materials models for:
Deformation (elasticity, plasticity and breakage)
Damage (diffusion, reaction, corrosion)
Conductivity (electron conductivity, ion conductivity)
Functionality of metals, semiconductors and ceramics
Calculation of Properties: We calculate the material properties of an existing system (system to be defined) in order to obtain a model representation of its functions (e.g. layer adhesion, plasticity, elasticity, phase stability)
Optimization Concepts: We simulate structure-to-property relationships and derive knowledge-based measures on how to move from the initial status to a target status. Under which conditions do which effects occur?
Development Projects: We develop new materials or material combinations together with our partners
The forms of collaboration are determined by the client’s needs and the demands of the task and range from consultation meetings, workshops and feasibility studies through to direct contract or consortium-based R&D projects.
Step 1: client input: description of task
The problem encountered
Step 2: analytical problem diagnosis
Delimit the potential material mechanisms or phenomena
Formulate potential cause-effect relationships
Prioritize cause-effect relationships
Define necessary or additional experimental and theoretical investigations
Derive efficient strategies for solving the problem
Step 3: check the problem-solving strategy
Conduct experiments and simulations.
Examine cause-effect relationships on the basis of prototype parameter variations in the material development or in the manufacturing steps of the client.
Validate relationships of source materials and manufacturing steps with material properties and functions.
Step 4: implementation of the solution in the company