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Issue 98, 2014
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The stability, electronic properties, and hardness of SiN2 under high pressure

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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

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Publication details

The article was received on 27 Sep 2014, accepted on 23 Oct 2014 and first published on 23 Oct 2014


Article type: Paper
DOI: 10.1039/C4RA11327F
Citation: RSC Adv., 2014,4, 55023-55027
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    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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