On February 26, 2016 Dr. Giuseppe Fadda gave the lecture “Evolutionary algorithms for the prediction of crystalline structures: an overview” at SCTMS conference hall.
Dr. Giuseppe Fadda, who recently became a member of SCTMS staff, is an expert in mathematical modeling methods in materials science. He teaches and carries out research at the faculty of Mathematics of the University of Padua (Italy). In the lecture, he gave an overview of the main terms and concepts used in evolutionary algorithms, considered algorithm steps, which lead to a new substance model or a material with targeted properties.
The lecture also concerned the prospects for calculation of structures obtainable in extreme conditions: under high pressure or high temperature. That is particularly interesting for geology and tectonics, and can enable predicting processes in the interior of the earth. Different pressure, different conditions of substances’ existence, changed characteristics of atoms, different sequence of atomic orbitals result in unexpected subterrestrial substances. For example, Prof. Artem Oganov using this method predicted the existence of sodium chlorides with unexpected composition Na2Cl7, Na3Cl. 1/1000000 part of such substances in sodium chloride crystals (rocksalt) give them blue tint, thus, salt crystals mined from the earth's womb and ordinary sodium salt differ in colour.
In the future, it will be possible to design and synthesize novel materials, which we cannot imagine now. Evolutionary algorithms is the way to novel unusual materials for different spheres of technology. Dr. Fadda noted that ToposPro, which is developed at SCTMS, is applicable in the algorithms for classification and search for initial models, test samples of novel crystalline substances. Moreover, ToposPro will enable rejecting unsuccessful modeling variants, setting a limit to a number of theoretically possible substances and materials.
Thus, a long-term objective for SCTMS team and Dr. Fadda is to consolidate evolutionary algorithms’ and ToposPro capabilities for expanding borders of design of compounds obtainable in extreme conditions.