New ZrB$_2$ polymorphs: First-principles calculations

TL;DR

This study uses first-principles calculations to explore two new hypothetical ZrB2 polymorphs, revealing their structural, mechanical, and thermodynamic properties, which could be useful for doping applications.

Contribution

First-principles calculations of two novel ZrB2 polymorphs, expanding understanding of their properties compared to known phases.

Findings

New ZrB2 phases are not brittle.

Structural and thermodynamic properties characterized.

Potential applications in doping metal borides.

Abstract

Two new hypothetical zirconium diboride (ZrB2) polymorphs: (hP6-P63/mmc space group, no.194) and (oP6-Pmmn-space group, no.59), were thoroughly studied under the first-principles density functional theory calculations from the structural, mechanical and thermodynamic properties point of view. As opposed to the known phase (hP3-P6/mmm-space group, no.191) are not brittle. Knowledge about these new phases can be very useful when doping metal borides with zirconium.