2022-Sustainable Industrial Processing Summit
SIPS2022 Volume 18 Intl. Symp on Advanced Materials, Polymers, Composite, Nanomaterials, Nanotechnologies and Manufacturing
| Editors: | F. Kongoli, F. Marquis, N. Chikhradze, T. Prikhna, M. De Campos, S. Lewis, S. Miller, S. Thomas. |
| Publisher: | Flogen Star OUTREACH |
| Publication Year: | 2022 |
| Pages: | 290 pages |
| ISBN: | 978-1-989820-68-1(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)
Ang-Yang Yu1;1HEILONGJIANG VOCATIONAL COLLEGE OF BIOLOGY SCIENCE AND TECHNOLOGY, Heilongjiang, China;
Type of Paper: Regular
Id Paper: 331
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.