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
* e-mail: huziyu@mail.buct.edu.cn
Received:
4
September
2020
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