Theoretical research on novel monoclinic Zr2B5 from first principles calculations

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 Zr 2 B 5 is uncovered in the pressure 0–100GPa. The calculated elastic constants and phonons dispersions indicated that C2/m-Zr 2 B 5 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.