Materials Modeling

Material modeling at Fraunhofer IWM: the future of material development

 

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 all the more complex.

This is where we come in. With our simulation calculations, we provide insights into and explanations for the inner workings of materials as well as cause-and-effect relationships. On the one hand, we clarify the interrelationship between the physical properties of a material and, on the other, 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 in 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.

Fields of Application

 

Quantum computing


Quantum computers offer ideal conditions for mapping quantum chemical processes in functional materials. However, the hardware currently available still exhibits imperfections compared to the mathematically ideal behavior of a quantum register. We are researching the use of quantum computers for materials modeling and are designing and testing hybrid simulation methods.

 

Optically transparent and electrically conductive oxides


Oxide semiconductor materials have high electrical conductivity and high transmission in the visible spectral range. Corresponding oxide layers are used as front contacts on solar cells or in heatable and switchable windows. For customized material properties, we evaluate the influence and effect of doping on the polycrystalline or amorphous structures.            

 

Ferroelectric piezoceramics


Ferroelectrics are used as actuators and as pressure or acceleration sensors. We use atomistic simulations to investigate the effects of atomic defects, domain walls and grain boundaries, which play a role in production in order to adjust the material properties and to substitute critical materials.

 

Carbide, nitride and oxide ceramics


The reliability and service life of ceramic materials is determined by the relationships between the crystal structure, the microstructure and the macroscopic properties. Using the appropriate material laws, we predict the properties as well as the formation and propagation of cracks under high thermal and mechanical stress.  

 

Hard magnets without rare earth metals


Strong permanent magnets contain the rare earth metals neodymium and dysprosium. The dependability of supply of these elements is critical. We search for SE-free material substitutes using ab-initio density functional theory and calculate magnetic parameters for real and hypothetical crystal phases. We use high-throughput screening and data mining to identify promising candidates.   

 

Lithium-ion batteries


In order to increase the efficiency and service life of battery systems, it is essential to understand the fundamental physical relationships that determine the functionality of a battery on an atomic scale. We clarify coupled mechanical and electrochemical processes that occur during the charging and discharging of a battery and derive starting points for increasing performance.

 

Hydrogen in iron and steel

 

The penetration of hydrogen into metals causes hydrogen embrittlement. Hydrogen embrittlement affects almost all metals and causes considerable technical risks. In order to determine the susceptibility of metals to hydrogen embrittlement, we investigate the diffusion and incorporation of hydrogen atoms using quantum mechanical and atomistic computer simulations. 

 

New high-performance steels

 

Heat and corrosion-resistant steels are needed to increase the efficiency of conventional power plants. We investigate microstructure designs with a multiscale approach and thus deepen the understanding of strengthening mechanisms and provide predictions regarding material fatigue.

 

Solar cells

 

Hybrid organic-inorganic halide perovskites are promising photovoltaic absorber materials that can replace silicon for highly efficient solar cells. However, they are limited by their low stability and critical components such as lead. We identify substitute materials with high-throughput screening studies based on electron structure calculations.

How do we support your organization?

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.

 

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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.

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How does the collaboration with Fraunhofer IWM work?

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

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Fraunhofer IWM video series: Atomistic simulation methods

Dr. Daniel Urban

What is the motivation for utilizing atomistic simulations in the development of new materials?

What are the advantages of using atomistic modeling in the development of new materials?

How do atomistic simulations facilitate the substitution of critical elements within a material?