New ZrB$_2$ polymorphs: First-principles calculations

Marcin Maździarz; Tomasz Mościcki

doi:10.3390/ma13133022

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arXiv · 2005.12680

New ZrB$_2$ polymorphs: First-principles calculations

Marcin Maździarz·Tomasz Mościcki

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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.

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Marcin Maździarz, Tomasz Mościcki. 2020-05-26. New ZrB$_2$ polymorphs: First-principles calculations. https://doi.org/10.3390/ma13133022

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