The scientists of Samara Centre for Theoretical Materials Science (SCTMS) suggested a unique universal scheme for the forecast of advanced materials

An article by the employees of Samara Centre for Theoretical Materials Science (SCTMS) at Samara University was published in the journal Accounts of Chemical Research at the end of April, 2017. The authors of the publication classified the main methods of intermetallic structures description. The approach presented by the university scholars can become a platform for the universal scheme with the use of which it will be possible to forecast advanced materials.

The authors of the scientific article Topology of intermetallic structures: from statistics to rational design became chemist-researcher Tatiana Akhmetshina, Prof. Vladislav Blatov, Prof. Davide M. Proserpio and senior researcher Alexander Shevchenko.

The Samara University scholars analysed the main methods of intermetallic structures description and demonstrated the advantages of the nano-cluster approach. The results of the analysis of the main structural units from which intermetallides (chemical mixtures of two or more metals) are made are presented in the publication. “At the moment in the data bases of crystalline structures there are more than 38 thousand of mixtures containing only atoms of metals,” explains Tatiana Akhmetshina, one of the authors of the article. “For better understanding of the interconnection of structure-characteristics chemists describe complex mixtures in the terms of different structural units: coordination polyhedral, atomic nets, polyatomic clusters. We suggested a more universal method of description, i.e. a nano-cluster analysis of structures and showed as well that all the above mentioned means of description can be automated if programme complex ToposPro developed at SCTMS is used.”

To find interconnections and regularities the scholars of SCTMS analyse a huge volume of experimental data about solid substances. “We search through many options of a material composition and structure with the help of our programmes, the number of variants can reach hundreds of thousands, then we find the most perspective ones and after that transfer the received data to the supercomputer”, tells about the details of the process Prof. Vladislav Blatov. “In the research published in the Accounts of Chemical Research we showed that our approach can become a platform for the universal forecast system within which all structural units can be used for the forecast of advanced materials. With the help of this approach in collaboration with the University of Genoa (Italy) we have already received new intermetallides, this work is being prepared for publication now.”

The science is approaching the epoch when new materials will be created firstly at the supercomputer and then in experimental laboratories according to the professor’s words. For intermetallides which are being actively used in industry this is a more than actual means. Several months are required for synthesis of a new material in a laboratory while it takes only several days to calculate its characteristics on the supercomputer.

Prof. Vladislav Blatov also makes the point that the appearance of the publication in the leading international journal witnesses about the high evaluation of the research by SCTMS by the international expert community. The Accounts of Chemical Research is distinguished with the fact that practically all articles in it are invited. The journal chooses the authors from the range of the leading specialists in the given area of chemistry itself. The invitation by itself does not mean that the article will be published; its level is evaluated by no less than three international experts. The fact that such an invitation was directed to us and that we got three wonderful reviews for this article means the appreciation of the achievements of SCTMS in the research of the structure of intermetallides.

Fore reference

The journal of American Chemical Society Accounts of Chemical Research is one of the most cited scientific journals in the sphere of chemistry in the world. In 2016/2017 the impact-factor of the issue was 20.268.

Intermetallide is a chemical mixture made of two or more metals. Intermetallides are used as superconductors and batteries. Moreover, intermetallides are a part of high-strength materials that are used in shielding coating; they are also used for making of thermal into mechanic energy converters.