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Issue 98, 2014

The stability, electronic properties, and hardness of SiN2 under high pressure

Author affiliations

Abstract

The structures of silicon nitride (SiN2) under high pressures have been predicted using the developed particle swarm optimization algorithm for crystal structure prediction. The pyrite SiN2 can be synthesized above 17 GPa, and the current thermodynamical calculations reveal that the pyrite-type structure is the most stable up to 100 GPa. No imaginary phonon frequencies in the whole Brillouin zone indicate the pyrite SiN2 is dynamically stable. Strikingly, the mechanical analyses show the pyrite SiN2 displays a behavior very similar to isotropy and high bulk modulus, shear modulus, and high simulated hardness indicate its very incompressible and superhard nature (63 GPa), which was driven by the strong covalent Si–N bonds and localized nonbonding.

Graphical abstract: The stability, electronic properties, and hardness of SiN2 under high pressure

Article information


Submitted
27 Sep 2014
Accepted
23 Oct 2014
First published
23 Oct 2014

RSC Adv., 2014,4, 55023-55027
Article type
Paper
Author version available

The stability, electronic properties, and hardness of SiN2 under high pressure

C. Chen, Y. Xu, X. Sun, S. Wang and F. Tian, RSC Adv., 2014, 4, 55023 DOI: 10.1039/C4RA11327F

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