Fraunhofer Institute for Mechanics of Materials IWMMaterial modeling at Fraunhofer IWM: the future of material development
Computer simulation from atomic behavior to microstructural properties
© Fraunhofer IWM
Materials Modeling
Innovative functions, customized physical properties, elimination of critical raw materials, compatibility with existing processes, independence from supply monopolies, etc.
The requirements for new materials are diverse. This makes the challenges for material design increasingly complex. This is where we come in. With our material simulations, we provide insights into and explanations for the inner workings of materials as well as cause-and-effect relationships. We clarify the interrelationship between the physical properties of a material and its atomistic and electronic structures. We provide an understanding of the fundamental mechanisms and interactions, which enables you to develop and optimize the base materials of your products in a targeted manner and adapt them to specific application conditions and requirements. Our expertise is most effective when it comes to functional materials and components that have to meet high reliability and performance requirements with low error rates in production, as well as in development projects where trial-and-error loops are uneconomical, not expedient and a fundamental understanding of the problem is required.
We clarify mechanisms in materials and identify cause-and-effect relationships
We investigate the causes of material failure due to microstructural changes and predict the influence of additives on functional properties. This allows the manufacturing process to be designed in such a way that an optimum microstructure is created, which increases the load-bearing capacity and service life of the material.
We calculate material properties and material behavior and develop physical models for them
- 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, mechanical stress
- Electrical properties such as electrical conductivity, band structure, dielectric constants
- Piezoelectricity
- Magnetic properties such as magnetization and anisotropy
- Optical properties such as transparency and reflectivity
- Thermal properties such as thermal expansion coefficient
- Kinetic properties such as energy barriers for atomic diffusion processes
We design new materials and develop substitution solutions
We investigate the behavior of individual atoms in their material-specific environment and develop efficient and fast methods to find a replacement for critical elements, such as expensive raw materials or harmful additives, and to reduce the quantities used
We test material properties with high-throughput screening, machine learning and data mining
We use data mining algorithms to examine the volumes of data generated by physically based material simulations. In the constantly growing IWM materials library, this allows us to tap into valuable correlations between crystal structures (input) and properties (output). This enables us to uncover trends and identify novel crystal structures with promising properties.
Why should my company work with Fraunhofer IWM in the field of materials modeling?
- We use our simulation methods to create a virtual model of your existing or desired materials system. This allows us to identify the factors that are critical to your required functionality.
- We bridge the gap between the fundamental chemical-physical mechanisms at the atomic level and the macroscopic properties that determine the function and performance of a component.
- Our screening concepts allow a quick and economical comparison of different options in order to adjust specific material properties.
- In this way, we open up new design spaces for innovative materials systems for our clients. Together with the client, we develop solutions to exploit this potential.
The scope of the cooperation depends on your needs and the requirements of the task.
Step 1: Input from the client - description of the task
- Materials used
- Manufacturing process
- Process conditions
- Occurring problem
Step 2: Define the project, e.g,
- Clarification project: We clarify the causes of changed material behavior, which has its causes in processes at the atomic level, such as thermally activated changes in structure and composition through diffusion processes and reaction phase formation.
- Property calculation: We calculate the material properties of an existing system (to be defined) in order to obtain a model of its function (e.g. layer adhesion, plasticity, elasticity, phase stability).
- Optimization concept: From our simulations, we derive structure-property relationships and knowledge-based measures that show how to get from the initial state to a target state. Which effects occur under which conditions?
- Development project: We develop new materials or material combinations in collaboration with partners
Step 3: Analytical problem diagnosis
- Narrowing down the material mechanisms and phenomena in question
- Formulation of possible cause-effect relationships
- Prioritization of cause-effect relationships
- Definition of necessary or supplementary experimental and theoretical investigations
- Derive efficient strategies for problem solving
Step 4: Reviewing the problem-solving strategy
- Conducting experiments and simulations
- Verification of cause-and-effect relationships using prototype parameter variations in material development or in production steps at the client's premises
- Validation of correlations between starting materials and production steps with material properties and functions
Step 5: Implementation of the solution in the company
