Professor Artem Oganov won Russian Science Foundation Grant with a project “New methods for predicting materials with optimal properties.”
Artem Oganov is a chemist, crystallographer. He works on computational materials discovery. Artem has developed a novel method of crystal structure prediction – USPEX (Universal Structure Predictor Evolutionary Xtallography)
The aim of the project is to design a coevolutionary algorithm for predicting materials with desired physical properties, to implement it in USPEX package and to apply it to the search for novel superhard materials. This algorithm searches through all combinations of all elements in the Periodic Table, at various stoichiometries. To increase efficiency, scientists will develop machine learning methods for a rapid evaluation of materials properties.
By now, it has become possible to predict stable crystal structure given the chemical composition. Knowing crystal structure, it is possible to calculate a large number of physical properties. So, before the material is synthesized, one can predict whether or not it possesses useful physical properties. However the number of possible chemical compounds is virtually infinite, and exploring them one by one is unrealistic. Coevolutionary algorithm proposed would be able to scan wide compositional spaces in the search of compounds (together with their preferred crystal structures) that possess the desired physical properties. This artificial intelligence approach will allow scientists to rapidly scan this compositional space without the need to perform tedious and expensive calculations for every single system, but focusing on the most interesting areas of the compositional and structural search spaces.
* The Skolkovo Institute of Science and Technology (Skoltech) is a private graduate research university in Skolkovo, Russia, a suburb of Moscow. Established in 2011 in collaboration with MIT, Skoltech educates global leaders in innovation, advances scientific knowledge, and fosters new technologies to address critical issues facing Russia and the world. Applying international research and educational models, the university integrates the best Russian scientific traditions with twenty-first century entrepreneurship and innovation.
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