Eur. Phys. J. Appl. Phys.
Volume 92, Number 3, December 2020
Advanced Materials for Energy Harvesting, Storage, Sensing and Environmental Engineering (ICOME 2019)
|Number of page(s)||6|
|Section||Nanomaterials and Nanotechnologies|
|Published online||04 December 2020|
Theoretical research on novel monoclinic Zr2B5 from first principles calculations★
College of Physics and Electronic Information, Luoyang Normal College, Henan Luoyang 471022, P.R. China
2 Mathematics College, Luoyang Normal College, Henan Luoyang 471022, P.R. China
3 College of Mathematics and Physics, Beijing University of Chemical Technology, Beijing 100029, P.R. China
* e-mail: firstname.lastname@example.org
Received in final form: 2 November 2020
Accepted: 3 November 2020
Published online: 4 December 2020
Combining first-principles calculations with an unbiased structural searching method (CALYPSO), we uncovered a novel monoclinic structure with a space group C2/m as the thermodynamically most stable phase for Zr2B5 is uncovered in the pressure 0–100GPa. The calculated elastic constants and phonons dispersions indicated that C2/m-Zr2B5 phase is mechanically and dynamically stable at atmospheric pressure. Moreover, the calculated hardness value indicated that this structure is likely to become a hard material. Our current results may stimulate further experimental work on synthesizing other transition-metal light-element compounds with superior physical properties.
© EDP Sciences, 2020
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