Computers Create Recipe for Two New Magnetic Materials

Material scientists have predicted and built two new magnetic materials, atom-by-atom, using high-throughput computational models. The success marks a new era for the large-scale design of new magnetic materials at unprecedented speed. Although magnets abound in everyday life, they are actually rarities—only about five percent of known inorganic compounds show even a hint of magnetism. And of those, just a few dozen are useful in real-world applications because of variability in properties such as effective temperature range and magnetic permanence. The relative scarcity of these materials can make them expensive or difficult to obtain, leading many to search for new options given how important magnets are in applications ranging from motors to magnetic resonance imaging (MRI) machines. The traditional process involves little more than trial and error, as researchers produce different molecular structures in hopes of finding one with magnetic properties. Many high-performance magnets, however, are singular oddities among physical and chemical trends that defy intuition. In a new study, materials scientists from Duke University provide a shortcut in this process. They show the capability to predict magnetism in new materials through computer models that can screen hundreds of thousands of candidates in short order. And, to prove it works, they’ve created two magnetic materials that have never been seen before. The results appear April 14, 2017, in Science Advances.”


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