Abstract Detail

Abstract

The structural, electronic and mechanical properties of RuBx(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 RuBx system. Moreover, RuB has the highest bulk modulus, which means more prominent volume-compression resistance. RuB2 has a certain elastic anisotropy and RuB3 has the best toughness.

Keywords: Superhard materials; First-principles calculation; Electronic structure; Mechanical properties

Biography

As the first author and corresponding author, Angyang Yu has published more than 30 scientific articles in many international journals. He had served as a teaching faculty in Liaoning University of Petroleum and Chemical Technology before he obtained his Ph.D. degree at Jilin University of China and performed his Postdoctor's research in Chinese Academy of Sciences. His research directions cover a wide range among physics, chemistry, as well as materials science. To list a few respresentitive research interests: 1. molecular spectra, 2. chemical kinetics, 3. molecular excited states, 4. molecular reaction dynamics and 5. engineering alloy design.