2025 - Sustainable Industrial Processing Summit
SIPS2025 Volume 9. Intl. Symp on Advanced Materials, Biomaterials, Manufacturing and Quasi-Crystals

Editors:F. Kongoli, F. Marquis, N. Chikhradze, T. Prikhna, M. Bechelany, H. Oudadesse, K. Pramanik, R. Das, E. Suhir
Publisher:Flogen Star OUTREACH
Publication Year:2025
Pages:282 pages
ISBN:978-1-998384-54-9 (CD)
ISSN:2291-1227 (Metals and Materials Processing in a Clean Environment Series)
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    THEORETICAL INSIGHTS INTO STRUCTURE, ELECTRONIC AND MECHANICAL PROPERTIES OF RuBx (x=1, 2, 3)

    Angyang Yu1;
    1JILIN AGRICULTURAL UNIVERSITY, Changchun, China;
    Type of Paper: Regular
    Id Paper: 175
    Topic: 43

    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

    Cite this article as:

    Yu A. (2024). THEORETICAL INSIGHTS INTO STRUCTURE, ELECTRONIC AND MECHANICAL PROPERTIES OF RuBx (x=1, 2, 3). In F. Kongoli, F. Marquis, N. Chikhradze, T. Prikhna, M. Bechelany, H. Oudadesse, K. Pramanik, R. Das, E. Suhir (Eds.), Sustainable Industrial Processing Summit Volume 9 Intl. Symp on Advanced Materials, Biomaterials, Manufacturing and Quasi-Crystals (pp. 219-220). Montreal, Canada: FLOGEN Star Outreach