Structural and relative stabilities, electronic properties and possible reactive routing of osmium and ruthenium borides from first-principles calculations

DOI zum Zitieren der Version auf EPub Bayreuth: https://doi.org/10.15495/EPub_UBT_00004753
URN to cite this document: urn:nbn:de:bvb:703-epub-4753-3

Title data

Wang, Yachun ; Yao, Tiankai ; Wang, Li-Min ; Yao, Jinlei ; Li, Hui ; Zhang, Jingwu ; Gou, Huiyang:
Structural and relative stabilities, electronic properties and possible reactive routing of osmium and ruthenium borides from first-principles calculations.
In: Dalton Transactions. Vol. 42 (2013) Issue 19 . - pp. 7041-7050.
ISSN 1477-9226
DOI der Verlagsversion: https://doi.org/10.1039/c3dt32918f

Format: PDF Name: c3dt32918f.pdf Version: Published Version Available under License German copyright law. This contribution is freely accessible with the consent of the copyright holder on the basis of an (DFG-funded) alliance or national license. The document may be used free of charge for personal use. In addition, the reproduction, editing, distribution and any kind of exploitation require the written consent of the respective rights holder.

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Project information

Project financing:	Alexander von Humboldt-Stiftung

Abstract

First-principles calculations are employed to provide a fundamental understanding of the structural features and relative stability, mechanical and electronic properties and possible reactive route for osmium and ruthenium borides. The structural searches and calculations of the formation enthalpy identify a low-energy monoclinic phase for OsB3 with P21/m symmetry, an orthorhombic phase for OsB4 with Pmmn symmetry, an orthorhombic phase for RuB3 with Pnma symmetry and a hexagonal phase for RuB4 with P63/mmc symmetry. Also, the structure transition at high pressure is also predicted for MB3 and MB4 (M = Os and Ru). Moreover, among the borides, orthorhombic RuB3 and OsB4 phases are predicted to be potential hard materials with estimated Vickers hardness values of 26.3 and 31.3 GPa, respectively. The analysis on the electronic properties and crystal orbital Hamilton population shows that the directional boron-boron networks, together with the strong metal-boron bonds, are responsible for their excellent mechanical properties. Relative enthalpy calculations with respect to possible constituents are also investigated to assess the prospects for phase formation and an attempt at high-pressure synthesis is suggested to obtain osmium and ruthenium tri- and tetra-borides.

Further data

Item Type:	Article in a journal
Additional notes (visible to public):	ISI:000317981700043
DDC Subjects:	500 Science > 530 Physics
Institutions of the University:	Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Professor Materials Physics and Technology at Extreme Conditions Research Institutions > Central research institutes > Bavarian Research Institute of Experimental Geochemistry and Geophysics - BGI Faculties Faculties > Faculty of Mathematics, Physics und Computer Science Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences Research Institutions Research Institutions > Central research institutes
Language:	English
Originates at UBT:	Yes
URN:	urn:nbn:de:bvb:703-epub-4753-3
Date Deposited:	07 Sep 2020 07:15
Last Modified:	07 Sep 2020 07:15
URI:	https://epub.uni-bayreuth.de/id/eprint/4753

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