Published in

American Physical Society, Physical review B, 10(92), 2015

DOI: 10.1103/physrevb.92.104107

Links

Tools

Export citation

Search in Google Scholar

Mechanical strength and electronic instabilities in ultra-incompressible platinum dinitrides

Journal article published in 2015 by R. F. Zhang, Dominik Legut, Z. H. Fu, Stanislav Vepřek, Q. F. Zhang ORCID, H. K. Mao
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Green circle
Postprint: archiving allowed
Green circle
Published version: archiving allowed
Data provided by SHERPA/RoMEO

Abstract

The mechanical properties and electronic structure of recently synthesized PtN2, proposed as a potential candidate for superhard materials, have been investigated by means of density functional theory. Although it shows a clear band gap indicating a covalent bonding nature, the calculated shear moduli and ideal strengths of both proposed PtN2 polymorphs are much lower than those of ReB2, suggesting that it should be weaker than ReB2, whose load-invariant hardness is less than 30 GPa. The anisotropic strength of the pyrite PtN2 polymorph is significantly higher than that of the fluorite polymorph due to a larger covalent contribution. The shear instability for both polymorphs occurs in a cleavagelike mode between the weakly bonded crystal planes. This behavior is different from transition-metal (TM) diborides where the TM-TM or TM-B bonds are the carriers of the shear instability.