MATAR, Samir; SOLOZHENKO, Vladimir

doi:10.1016/j.jssc.2022.123424

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MATAR, Samir
Lebanese German University [LGU]

SOLOZHENKO, Vladimir
Laboratoire des Sciences des Procédés et des Matériaux [LSPM]

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Journal of Solid State Chemistry. 2022, vol. 314, p. 123424

Elsevier

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From crystal chemistry rationale and geometry optimization onto ground state structures with DFT-based computations, a novel ultra-hard body centered tetragonal C 4 (tet-C 4) is proposed as the simplest dense carbon allotrope. tet-C 4 is identified as cohesive as diamond, and likewise built of corner sharing C4 tetrahedra in all directions. Qualified as mechanically stable from the elastic constants combinations, tet-C 4 has Vickers hardness identical to that of both cubic and hexagonal (lonsdaleite) diamond. Dynamical stability of tet-C 4 derived from all positive phonon bands also allows obtaining heat capacity close to the experimental data of diamond. The electronic band tructure shows insulating tet-C 4 with a large indirect band gap of 5 eV.< Leer menos

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carbon allotropes

crystal chemistry

DFT

ultra-hard materials

thermal properties

phonons

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The simplest dense carbon allotrope: Ultra-hard body-centered tetragonal C4

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