A common language for computer software tools that describes materials at their smallest scale could lead to designing faster and better materials.
Designing materials for use in the gadgets and structures that support our everyday lives involves understanding them at their atomic, electronic and macroscopic scales. Integrated computational materials engineering is a field that develops computational models so scientists can understand materials at these various scales, allowing them to tailor and optimize custom-designed microstructures with desired properties. Several software tools are already available for this purpose. However, the ‘languages’ they use to describe materials vary. This makes it difficult for materials scientists to interchangeably use data from these tools.
A team at the Access research centre, associated with the Technical University of Aachen in Germany, has developed a common language for modelling and simulation tools used in studying the microstructures of materials. The idea is to enable seamless communication between different commercial and/or academic tools, says Access senior scientist Georg Schmitz. “Such communication is necessary, as most of the current problems can’t be solved by a single tool alone, but need the interactions of different tools that also need to interact with experimental data,” he says. The microstructures of materials undergo changes as they are processed and as materials operate. Their description must thus cover all the various changes that occur in materials over the course of their lifetime.
The team, which provides software tools for microstructure simulations, identified the needs and benefits of seamless communication with a variety of computational tools. They developed a set of ‘metadata descriptors’ to describe the three-dimensional microstructure of any generic material. Their method was published in the journal Science and Technology of Advanced Materials.
Metadata are data about data. They provide information that enables data categorization, classification and structuring. In materials modelling, metadata play a key role in defining the properties, functions and eventually the performance of any component.
The team’s common language, or set of descriptors, can only describe the microstructure of a material at a given instant in time. Future research will need to consider the addition of descriptors that cover dynamic and kinetic changes that happen in materials over time.
“This provides a flavour of what can become possible in the area of materials science and engineering: faster developments of new processes and new materials, of processes and materials having a smaller ecological footprint, and of new materials with new functionalities for new or better products,” says Schmitz.
Further information
Mikiko Tanifuji | E-mail: Tanifuji.Mikiko@nims.go.jp
Science and Technology of Advanced Materials
National Institute for Materials Science
Georg J. Schmitz | E-mail: g.j.schmitz@micress.de
MICRESS® group at Access e.V.
