A new and burgeoning field of science, computational materials discovery, leads to materials necessary for advanced devices and technologies: e.g., highly flexible, durable, chemically and thermally stable materials, hard magnets, efficient thermoelectric materials, higher-temperature superconductors and the like. The list of the industry’s requirements for materials is virtually endless.
In their recent review of computational materials discovery, Skoltech and MIPT Professor Artem Oganov and his colleagues from Great Britain and the United States offer insights into how new materials are predicted and how their works helped lay the foundations for materials design, and give an outlook of this frontier area of science. The review was published in the high-profile science journal Nature Reviews Materials (impact factor 51.941).
Predicting a substance’s structure, which until recently was believed to be an intractable task, is now an essential element and no longer a stumbling block in predicting new materials thanks to a plethora of new methods and their most effective and common varieties ‒ evolutionary algorithms, such as USPEX developed by Oganov and his students, and the random sampling method. The review provides numerous examples of new materials with remarkable properties that were predicted and then obtained experimentally. These include superhard materials, hard alloys, catalysts, nanoparticles, organic substances, materials for solar cells, and the latest record-holders in high-temperature superconductivity bordering on room-temperature superconductivity, including H3S and LaH10, which display superconductivity at 203 and 260 Kelvin, respectively.
The Skolkovo Institute of Science and Technology (Skoltech) is a private graduate research university. Established in 2011 in collaboration with the Massachusetts Institute of Technology (MIT), Skoltech cultivates a new generation of researchers and entrepreneurs, promotes advanced scientific knowledge and fosters innovative technology to address critical issues facing Russia and the world in the third millennium. Skoltech applies the best Russian and international research and educational practices, with particular emphasis on entrepreneurship and innovation. Web: https://www.skoltech.ru/
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