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

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.