Senior researcher at the SCTMS Dr. Olga Blatova won a grant from the Russian Science Foundation for the event “Conducting fundamental scientific research and exploratory scientific research by individual scientific groups” (regional competition). The project will be implemented from 2026 to 2028 with funding of 7 million rubles per year.Competition application number and topic: 26-13-20008 “Topological-quantum-mechanical methods and digital platform for the design of metallic materials with specified properties.”
Within the framework of this project, based on the previously proposed approaches to predicting the structure and properties of intermetallic compounds and alloys in RSF projects 22-23-00322 and 24-23-00117, universal methods for computer modeling of the microstructure of metallic materials with specified properties (mechanical and electrically conductive) will be developed. The fundamental novelty of the methods will be the use of a topological description of the structure of an intermetallic compound in the form of a three-dimensional periodic graph (mesh) to identify structural correlations between different classes of intermetallic compounds and solid solutions, as well as modeling possible mechanisms of polymorphic phase transformations and solid-phase reactions. Next, the feasibility of the resulting qualitative models will be assessed using DFT modeling methods. A database of structural models of intermetallic compounds and chemical composition–crystal structure correlations will be created. Based on this database, an interactive digital platform for the design of intermetallics and alloys will be developed. The platform will be available for free testing as part of the Internet resource we are developing for forecasting and modeling new materials, TopCryst.