2023-07-03 21:11:42
Faced with the imperative of ecological and societal challenges, it has become crucial to accelerate the discovery of new, more efficient materials. In the field of transport and energy, for example, innovative metal alloys are widely studied. But the chemical diversity and the number of possible combinations for materials that combine several metals are such that modeling appears to be an essential tool for identifying the most promising combinations in a very short time.
An example ? The fascinating world of high-entropy alloys, those materials that combine at least five different metallic elements in equal proportions. For certain combinations, we obtain high entropy alloys, solid solutions with unique properties of mechanical resistance, toughness, heat resistance… But faced with the immense set of possibilities, how to find THE combinations conducive to of a high entropy alloy?
Scientists from the Catholic University of Louvain in Belgium, Dartmouth College in the USA and the Institute of Condensed Matter Chemistry in Bordeaux (CNRS/University of Bordeaux/Bordeaux INP) have conducted extensive virtual exploration of these alloys. In a study published in Nature Communications, this international team screened more than 658,000 elementary combinations to sketch a map of this little-known territory. By highlighting the key roles of the thermodynamic quantities of these alloys, namely enthalpy, entropy, intermetallic stability and melting point, they were able to identify all the combinations leading to new high-entropy alloys. They then synthesized a few to test their predictions. From computational data to the bench, this is the new era of materials computing and AI-assisted materials science which are also the subject of the exploratory Research Priority Program and Equipment (PEPR) DIADEM launched in May 2022.
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#Supercomputers #crucibles #alloys #tomorrow