What is the motivation for utilizing atomistic simulations in the development of new materials?
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.
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:
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)
Improvement to materials (e.g. protection against corrosion and damage from hydrogen)
New development of materials and substitution of materials (e.g. magnet, battery and piezo materials)
Development of materials models for:
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
Step 2: analytical problem diagnosis
Step 3: check the problem-solving strategy
Step 4: implementation of the solution in the company