https://doi.org/10.1051/epjap/2020200284
Regular Article
Theoretical research on novel monoclinic Zr2B5 from first principles calculations★
1
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
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Received:
4
September
2020
Received in final form:
2
November
2020
Accepted:
3
November
2020
Published online: 4 December 2020
Abstract
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.
Contribution to the Topical Issue “Advanced Materials for Energy Harvesting, Storage, Sensing and Environmental Engineering (ICOME 2019)”, edited by Mohammed El Ganaoui, Mohamed El Jouad, Rachid Bennacer, Jean-Michel Nunzi.
© EDP Sciences, 2020
