Structural, mechanical and electronic properties of Zr2SeB MAX phase through DFT approach at ambient and elevated pressures
DOI:
https://doi.org/10.5564/bjsir.v59i3.66920Keywords:
Keywords: MAX phase; DFT study; Mechanical properties; Band structure; Density of states; Pressure effectsAbstract
The DFT approach has been used in the pressure range of 0 - 50 GPa to examine the physical characteristics of the synthesized MAX phases Zr2SeB for the first time. The calculated lattice parameters agree with previous findings at ambient pressure. The density of states and band structure exhibit that within the studied pressure range, Zr2SeB is metallic. Under various pressures, partial DOS is also taken into consideration. The investigated compound maintains their mechanical stability up to 50 GPa. Zr2SeB is elastically anisotropic up to 50 GPa, and brittle up to 20 GPa pressure. The brittleness of the material decreases with increasing pressure. At 30, 40 and 50 GPa, however, Zr2SeB exhibit a ductile behavior. The MAX phase research community is anticipated to be inspired by this discovery to further investigate the properties of this material under various pressures.
Bangladesh J. Sci. Ind. Res. 59(3), 129-138, 2024
Downloads
15
24
Downloads
Published
How to Cite
Issue
Section
License
Copyright (c) 2024 Bangladesh Council of Scientific and Industrial Research
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
Bangladesh Council of Scientific and Industrial Research (BCSIR) holds the copyright to all contents published in Bangladesh Journal of Scientific and Industrial Research (BJSIR). A copyright transfer form should be signed by the author(s) and be returned to BJSIR.
The entire contents of the BJSIR are protected under Bangladesh Council of Scientific and Industrial Research (BCSIR) copyrights.
BJSIR is an open access journal, and articles are distributed under the terms of the Creative Commons Attribution-NonCommercial License (CC BY-NC) Creative Commons Attribution-NonCommercial 4.0 International License which allows others remix, tweak, and build upon the articles non-commercially, and although their new works must also acknowledge and be non-commercial, they dont have to license their derivative works on the same terms.
