Development of material and damage models for virtual component development

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Quantum chemical simulation of hydrogen at interfaces and in the material structure

We offer quantum chemical simulation to elucidate elementary mechanisms in materials, to identify cause-and-effect relationships and to calculate and predict material properties and behavior. This gives you a deeper understanding of your material, enables you to better compare material alternatives and allows you to make more informed decisions.

We simulate:

  • the physical and chemical behavior of hydrogen on oxide, metal and carbon surfaces and clarify whether and why corrosion and diffusion may occur,
  • the behavior of energy and functional materials through hydrogen treatment and how specific modifications can be used to increase performance,
  • the optimization of (photo-)electrochemical catalyst materials used for hydrogen production,
  • tribochemically induced hydrogen release in lubricated tribocontacts and its effects.

Multiscale simulation of physical and mechanical material properties

For computer-aided component evaluation and virtual component development, we develop individual simulation models for temperature fields, metallic structures and composites, stress-strain states within the material and simulation models for simulating hydrogen diffusion in the component as well as for optimizing material behavior.

We develop material-specific simulation models and criteria for determining microstructure-property relationships, predicting hydrogen-assisted cracking and for calculating the static load limits for each finite element of a simulated component for any component geometry.

We develop material models for composites, taking into account all relevant environmental and load scenarios for use in standard FEM systems


Modeling of tribocontacts

We develop multiscale models of tribological systems with the aim of clarifying the fundamental mechanisms of friction and wear. We offer models for the description of material structure changes under mechanical load including shear-induced phase transformation, hydrogen-induced wear on an atomic scale and super smearing.

Our models can be used to calculate and model the interactions of molecules with solid surfaces, the interactions between two solid surfaces and the mechanochemistry at interfaces.

We develop models for lubricants under extreme conditions, nanorheology, adsorption, diffusion and transport of additives, as well as the stability and dynamics of supramolecular structures in tribocontact.


Lifetime models for components in contact with hydrogen

We develop individual lifetime models for components and tribological systems based on temporal and local hydrogen distributions, on the diffusion and trapping behavior of microstructures, local stress-strain states, the prevailing load spectra and hydrogen-assisted crack formation and propagation.

More information on the development of material and damage models for virtual component development:

Materials Modeling

Lifetime Concepts for Hydrogen Applications

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