☆ 4.6 Article

Crystal chemistry rationale and ab initio investigation of ultra-hard dense rhombohedral carbon and boron nitride

DIAMOND AND RELATED MATERIALS (2021)

Ultra-hard rhombohedral carbon by crystal chemistry and ab initio investigations

Samir F. Matar et al.

Summary: A new ultra-hard rhombohedral carbon material rh-C-4 is reported, derived from 3R graphite through crystal chemistry and density functional theory. It shows a similar electronic band structure to diamond with higher hardness, as confirmed by energy-volume equations and elastic constants. The phonon band structure also indicates the stability of this new carbon phase.

JOURNAL OF SOLID STATE CHEMISTRY (2021)

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Article Chemistry, Inorganic & Nuclear

Crystal chemistry and ab initio prediction of ultrahard rhombohedral B2N2 and BC2N

Samir F. Matar et al.

Summary: Based on crystal chemistry rationale, new ultrahard rhombohedral B2N2 and BC2N (or hexagonal B6N6 and B3C6N3) phases were derived from 3R graphite, with favorable C-C and B-N bonding identified in the rhombohedral BC2N phase. These phases exhibit tetrahedral stacking similar to diamond, high hardness and bulk moduli, and electronic band structures characteristic of insulators with a band gap of around 5 eV.

SOLID STATE SCIENCES (2021)

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Article Physics, Applied