| Theoretical insights into structure, electronic and mechanical properties of RuBx (x=1,2,3) Ang-yang Yu1; 1HEILONGJIANG VOCATIONAL COLLEGE OF BIOLOGY SCIENCE AND TECHNOLOGY, Heilongjiang, China; PAPER: 331/AdvancedMaterials/Regular (Oral) SCHEDULED: 12:20/Tue. 29 Nov. 2022/Saitong ABSTRACT: The structural, electronic and mechanical properties of RuB<sub>x</sub>(x=1,2,3) are investigated by performing first principles calculations using density functional theory (DFT). The calculated lattice constants agree well with the available results. The chemical bonding is interpreted by calculating the electron localization function (ELF). The covalent Ru-B bond and B-B bond become stronger with the increase of boron’s concentrations, which can help improve the hardness of RuB<sub>x</sub> system. Moreover, RuB has the highest bulk modulus, which means more prominent volume-compression resistance. RuB<sub>2</sub> has a certain elastic anisotropy and RuB<sub>3</sub> has the best toughness. |
