GENERICO.ruScienceA resource for the analysis of little-studied substances has been created in Russia

A resource for the analysis of little-studied substances has been created in Russia

MOSCOW, 5 Jul. Scientists from the Samara Polytechnic University have created an online service for searching for the structures of metal compounds. It is based on an original mathematical approach that makes it possible to reveal new patterns in such a poorly studied class of substances as intermetallic compounds and to predict the properties of new metal compounds for high-tech industry. The results of the study were published in the journal Inorganic Chemistry.
Intermetallic compounds are a large class of chemicals formed as a result of the reaction between two or more metals. According to scientists, they have a very complex structure and many scientific groups around the world are engaged in predicting their internal structure.
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The line between intermetallics and alloys is very thin. Formally, intermetallic compounds are substances of a certain chemical composition, which are obtained by any interaction of simple substances-metals in such a way that a new crystal structure is formed, uncharacteristic of the original substances.

A familiar example of an intermetallic compound is brass – a compound of copper and zinc, in one of the variants of which there are 8 zinc atoms for 5 copper atoms. But steel is indeed an alloy, since it contains non-metal carbon in different quantities.
Due to their excellent performance properties, intermetallic compounds are widely used in the manufacture of components and aircraft skins, turbochargers and pipe liners, as well as in high-tech industries – hydrogen energy, microcircuits and dental implants.
To date, the chemical properties and the most important physical characteristics of more than 20 thousand intermetallic compounds have been described. The scientific community has long been trying to establish a connection between the crystal structure of these substances and their observed features. Identification of any patterns would help the development of fundamental science and the creation of new materials for industry.

Scientists from the Samara State Technical University (Samara Polytechnic University) have developed a program that not only revealed patterns in data arrays on intermetallic compounds, but also made it possible to predict the structure of these substances online, said one of the authors of the development, a senior researcher at the Laboratory of Crystal Chemistry and Crystal Design of the International Research Center for Theoretical Materials Science at Samara Polytechnic University Olga Blatova.
“For the first time, we have summarized data on the structure of all known intermetallic compounds. First of all, these data can be used and are already being used as reference information. On our TopCryst Internet resource, we have published a search service for the so-called local atomic configurations – typical fragments of intermetallic structures (nanoclusters) , which are ordered by the way they are built,” she said.

According to her , today the library of intermetallics is used in more than 70 countries. To organize the data, scientists used the methods of automated topological analysis ToposPro developed at Samara State Technical University.

“ToposPro allowed us to study such a large number of intermetallic structures, among which were real “monsters” – extremely complex objects. The database we created contains typical fragments of such grids, selected in automatic mode. No one else in the world can do such work yet” , – said Olga Blatova.
She said that undergraduates of the Samara Polytechnic University made a huge contribution to the development of the online service. It is planned that they will take part in further research to maintain and expand the created database, as well as to identify new patterns.

“In the near future, we will present a method for determining the stability of a given intermetallic structure, allowing more accurate prediction of the possibilities of synthesizing new substances and materials of this class,” said an employee of the Samara Polytechnic University.

The work was supported by the Russian Science Foundation (project no. 22-23-00322).

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