Samara Polytech Chemists Predict More than 200 New Carbon Allotropes

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The research team of Samara Polytech together with North-West Polytechnic University scientists synthesized 224 previously unknown allotropes of carbon with crystal lattice energy close to that of a diamond.

Employees of the Samara Center for Theoretical Materials Science (SCTMS) of Samara Polytech together with scientists of Northwestern Polytechnical University (NPU, China) generated low-energy carbon allotropes, i.e. substances of the same composition as the known allotropes, such as graphite or diamond, but different in structure and properties. The search for new carbon allotropes is a global trend, as they can become new materials with many useful properties, primarily with extremely high hardness and wear resistance.

The results of these studies are published in the journal NPJ Computational Materials (https://www.nature.com/articles/s41524-021-00491-y), published by Nature Publishing Group, that is one of the most prestigious scientific journals in the field of theoretical materials science.

There are infinitely many variants of atomic configurations, and the topological approach, which is implemented by the SCTMS employees in the ToposPro software package, allows to choose only those that have the required properties. This helped scientists discover 224 previously unknown allotropes of carbon with crystal lattice energy close to that of a diamond.

The authors calculated the mechanical properties of the generated allotropes and found simple relationships between the density of the allotrope and its most important mechanical properties, such as bulk and shear moduli that determine the substance hardness. As a result, an allotrope was found, the hardness of which is higher than the hardness of a diamond.

“This is really important research. We’ve taken another step in predicting superhard materials. Among the carbon allotropes we have modeled, there are other interesting structures, and now it is important for us to understand which particular features of their structure are responsible for the high substance hardness. We hope that the found patterns will make it possible to purposefully simulate other materials with extreme mechanical properties,” Professor Vladislav Blatov, the director of the center says. “

Research is carried out within the framework of a cooperation agreement between Samara Polytech and  Northwestern Polytechnical University, and I am glad that our cooperation is bearing real fruit.

Samara Center for Theoretical Materials Science (SCTMS) was organized in 2013; the center has been operating on the basis of Samara Polytech since 2018. Among the directions of SCTMS work are the software development for new materials modeling and intelligent analysis of experimental data; development of a new generation of electronic databases for heuristic prediction of the physical properties of solids; development of an expert system for the effective search for materials with specified properties; organization of a computer center for solids calculation by quantum mechanical methods; organization of schools, workshops, seminars on theoretical materials science.