Collecting candidates using computer simulation

Researchers at the Fraunhofer Institute for Mechanics of Materials IWM in Freiburg are pioneering an alternative, more effective approach. “We have developed a high-throughput computer simulation method to systematically and rapidly test a large number of materials as candidates for permanent magnets,” explains Dr. Johannes Möller, a research scientist in the Material Design business unit at Fraunhofer IWM. “Our method isn’t to consider which particular percentage of manganese, cobalt or boron might be viable, but to let the computer simulate many conceivable variants.” This combinatorial approach can filter out promising compositions to create a collection of reasonable theoretical candidates that can then be systematically investigated. This considerably narrows things down compared to conventional trial and error methods. “In principle, this approach is not restricted to magnetic properties, but can also be applied to other material properties,” Möller emphasizes.

The computer only needs a limited amount of information to perform the simulation: just the crystal structure of the magnetic material and the chemical elements it contains. “Everything else depends on the physical context,” Möller clarifies. When it comes to the crystal structure, the researchers are banking on crystal lattices in which just one in every fourteen atoms is a rare earth metal element – corresponding to only seven percent. The team has checked how successful the simulation is using known magnetic materials. By successfully identifying the known properties of such materials, they have demonstrated the simulation can successfully predict the magnetism of novel materials. What is equally important, however, is the magnetic anisotropy constant. This value is a measure of how easy or difficult it is to reverse the polarity of a magnetic material by applying a magnetic field. “Being able to predict this value is a huge challenge for computer-aided magnetic materials science,” says Möller. However, the scientists can instead calculate a semi-quantitative value; in other words, the simulation can systematically predict a value for magnetic anisotropy that is qualitatively rather than quantitatively precise. The simulation, for instance, can show that material X is able to withstand magnetic fields seven times stronger than material Y.

Machine learning fills the gaps

The team can now employ their data on the magnetic properties of materials in a further, and larger, step. “The simulation provides us with several thousand to ten thousand candidates. However, there are millions or even billions of potential elemental compositions and combinations,” Möller explains. “Using machine learning methods, we are able to fill in the large gaps between the simulated and theoretical figures.” The researchers can also reverse the process to optimize materials. To do this, they specify the minimum requirements for a material, for example the magnetic strength or the anisotropy, along with the chemical elements they hope to employ, for instance specifying “use cheap copper rather than rare and expensive cobalt.” An optimization algorithm then provides the best possible elemental composition of the material, using the material model calculated by machine learning from the material data.

The team has developed a user-friendly web tool to make the software easier to use. This allows users to enter the target properties and source materials. The tool then provides information on the magnetic properties and raw material costs. The implemented optimization algorithm will soon be available. You can try the MagnetPredictor web tool as a demonstration at http://s.fhg.de/mp.

Contact:

Dr. Daniel Urban

Telefon +49 761 5142-378

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