Regensburg 2025 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 9: Poster

MM 9.50: Poster

Monday, March 17, 2025, 18:30–20:30, P1

Influence of Supercell Size Effects on the Mechanical Properties and Electronic Structure of High-Entropy Transition Metal Diborides (HETMB₂) — Inna Plyushchay², •Nebahat Bulut¹, Anna Pliushchai^1,3, and Sibylle Gemming¹ — ¹Institute of Physics, TU Chemnitz, Germany — ²Institute of Physics, National Taras Shevchenko University of Kyiv, Ukraine — ³National Technical University of Ukraine "Igor Sikorsky Kyiv Polytechnic Institute"

Modeling various supercell sizes for high-entropy transition metal diborides (HETMB₂) holds the potential to overcome the computational challenges associated with their unique bonding configurations and complex compositions. First-principles calculations were used to predict the electronic and elastic properties of high-entropy transition-metal diborides after employing supercells with a variety of atomic configurations and complex compositions. We found that larger supercells allowed for clustering of atoms of the same metal type, as evidenced by broadening of the peaks in the histogram of interatomic distances. This, however, had no significant influence on the mechanical properties. The mechanical properties of HETMB₂ are determined by the number of electrons, size of atoms or polarizability. However, the average number of d-electrons per metal atom was found to be crucial because it affects the Fermi level position relative to the pseudogap, and this impacts the elastic properties strongly in comparison to the binary-TMB₂.

Keywords: high-entropy materials; first-principles; electronic structure; elastic properties; transition metal borides