High-energy-density and superhard nitrogen-rich B-N compounds
arXiv:1508.03427 · doi:10.1103/PhysRevLett.115.105502
Abstract
The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new class of nitrogen-rich boron nitrides with a stoichiometry of B3N5 that are stable or metastable relative to solid N2 and h-BN at ambient pressure. The most stable phase at ambient pressure has a layered structure (h-B3N5) containing hexagonal B3N3 layers sandwiched with intercalated freely rotating N2 molecules. At 15 GPa, a three-dimensional C2221 structure with single N-N bonds becomes the most stable. This pressure is much lower than that required for triple-to-single bond transformation in pure solid nitrogen (110 GPa). More importantly, C2221-B3N5 is metastable, and can be recovered under ambient conditions. Its energy density of 3.44 kJ/g makes it a potential high-energy-density material. In addition, stress-strain calculations estimate a Vickers hardness of 44 GPa. Structure searching reveals a new clathrate sodalite-like BN structure that is metastable under ambient conditions.
16 pages, 5 figures, accepted by PRL
References in corpus (5)
- CALYPSO: a method for crystal structure prediction
- Superconductive "sodalite"-like clathrate calcium hydride at high pressures
- Unexpected stable stoichiometries of sodium chlorides
- Metallic Icosahedron Phase of Sodium at Terapascal Pressures
- High Energy Density Mixed Polymeric Phase From Carbon Monoxide and Nitrogen
Cited by in corpus (8)
- Pressure-induced metallization and superconducting phase in ReS2
- ADAIS: Automatic Derivation of Anisotropic Ideal Strength via high-throughput first-principles computations
- Coevolutionary search for optimal materials in the space of all possible compounds
- A new 2D auxetic CN2 nanostructure with high energy density and mechanical strength
- Ferroelastic switching with van der Waals direction transformation in layered PdSe2 driven by uniaxial and shear strain
- Mechanical properties of cubic boron nitride and diamond at dynamical pressure and temperature
- Realized Stable BP-N at Ambient Pressure by Phosphorus Doping
- An unconventional mechanism for simultaneous high hardness and ductility in MoBC