The results of the work on the study of carbon allotropes, carried out by the staff of SCTMS in collaboration with scientists from the Northwestern Polytechnical University (NPU, Xi'an, China), were published in the npj Computational Materials (5-Year Impact Factor: 11.282), which is one of the most prestigious scientific journals being published by Nature Publishing Group.The authors of the article "High-throughput systematic topological generation of low-energy carbon allotropes" are: the director of the SCTMS Prof. Vladislav Blatov, students Changhao Yang, Dingyi Tang, Prof. Qingfeng Zeng, Dr. Andrey Golov and Dr. Artem Kabanov. The main goal of the authors was to show how low-energy carbon allotropes can be efficiently generated using a topological model of solid body transformations.
There are infinitely many options for atomic configurations, and the topological approach makes it possible to reduce this infinite number to a small number of areas corresponding to different crystalline phases. The researchers found 224 allotropes with lattice energies ranging from 0.16 to 1.76 eV, one atom−1 higher than diamond energy, including a phase that is denser and probably harder than diamond. Moreover, this phase has a completely different topological structure compared to solid allotropes from the polytype series of diamond. It has been found that many of the phases with high hardness are built of cavities (tiles) bounded by six-membered rings of carbon atoms. The authors calculated the mechanical properties of the generated allotropes and found simple correlations between the density of the allotrope, modulus of volumetric compression and shear.
“This is a really important article,” comments Prof. V.A. Blatov, “in which we have taken one more 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 hardness of the matter. We hope that the found patterns will make it possible to purposefully simulate other materials with extreme mechanical properties. 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.”
npj - Nature Partner Journals. It is a Nature Research project, operating since 2014 and focused on the publication of high-quality research in the open access. The npj portfolio of journals covers the entire spectrum of research from fundamental physics to medicine. npj Computational Materials is the world's highest ranked journal for computer modeling of materials.