@conference{
author = "Škundrić, Tamara and Zagorac, Dejan and Zarubica, Aleksandra and Zagorac, Jelena and Pejić, Milan and Jovanović, Dušica and Tatarko, Petar and Matović, Branko",
year = "2022",
abstract = "Silicon borides are lightweight ceramics and are regarded as the most elusive refractory compounds. Owing to their remarkable features, represent very appealing industrial materials for research. Although silicon hexaboride is discovered at the beginning of the XX century, there is a surprisingly limited number of studies on the elastic and mechanical properties of SiB6, both in theory and experiment. İn order to investigate the properties of this compound, first we have undertaken calculations using the ab initio minimization data mining approach [1,2] combined with the PCAE method [3], and several promising structure candidates have been found referred to as αSiB6, β-SiB6, and γ-SiB6 modifications. For these most relevant modifications, elastic constants Cij have been calculated using GGA-PBE and LDA-PZ approach and were compared to previous theoretical data. Cubic γ-SiB6 modification has only three independent elastic constants which are in very good agreement with available theoretical data. Using the elastic constants, mechanical stability was investigated and the results suggest instability in the cubic γ-SiB6 structure, which is also in agreement with previous theoretical studies. Elastic constants for the α-SiB6 phase are reported for the first time and indicate the mechanical stability of this phase. The last one, the βSiB6 phase has a lower orthorhombic symmetry and a larger number of independent elastic constants that were calculated using both the LDA and GGA approach and the results agree well with previous studies. According to the calculated results, the β phase is mechanically stable that also concurs with previous studies. Within this study, the bulk modulus B, Shear modulus K, Young’s modulus E, Poisson’s ratio v, and Pugh’s criterion B/K for these modifications have been calculated [4]. According to the calculated Poison’s ratio and Pugh’s criterion (B/K) using both GGA and LDA methods, it can be assumed that the β-SiB6 phase will have a brittle character, while α and γ-phase seem to be ductile. As it was suggested from several earlier studies that SiB6 has excellent potential as high-temperature material, and it has been considered as a material with the ability to operate in extreme environments, further research of this compound is required. Investigation in detail of these newly discovered phases and their properties is of great importance in order to find new possibilities for future industrial and technological applications.",
publisher = "Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade, Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)",
journal = "IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts",
title = "Mechanical and elastic properties of SiB6: Theoretical investigations through ab initio calculations",
pages = "60-60",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12434"
}
