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• W2085246883 abstract "The structural, mechanical, thermodynamic, and electronic properties calculated by projector-augmented wave method are presented for BeCN2 in chalcopyrite and wurtzite-like structures. The calculated high bulk modulus (321 and 309 GPa) and large shear modulus (302 and 298 GPa) suggest that they are ultra-incompressible and hard materials. The ultra-incompressibility is attributed to a stacking of strongly three-dimensional covalent bonded CN4 and BeN4 tetrahedrons connected by corners. Thermodynamic study demonstrates that these two structures can be synthesized at ambient condition. Furthermore, the structural transformation from the wurtzite-like to the chalcopyrite phase was predicted at about 17 GPa according to the enthalpy difference calculations." @default.
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• W2085246883 date "2011-06-01" @default.
• W2085246883 modified "2023-09-27" @default.
• W2085246883 title "Ab initio study of ultra-incompressible ternary BeCN2 polymorph" @default.
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• W2085246883 doi "https://doi.org/10.1016/j.jpcs.2011.02.013" @default.
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