The simplest dense carbon allotrope: Ultra-hard body-centered tetragonal C4
| hal.structure.identifier | Lebanese German University [LGU] | |
| dc.contributor.author | MATAR, Samir | |
| hal.structure.identifier | Laboratoire des Sciences des Procédés et des Matériaux [LSPM] | |
| dc.contributor.author | SOLOZHENKO, Vladimir | |
| dc.date.issued | 2022 | |
| dc.identifier.issn | 0022-4596 | |
| dc.description.abstractEn | 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. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.subject.en | carbon allotropes | |
| dc.subject.en | crystal chemistry | |
| dc.subject.en | DFT | |
| dc.subject.en | ultra-hard materials | |
| dc.subject.en | thermal properties | |
| dc.subject.en | phonons | |
| dc.title.en | The simplest dense carbon allotrope: Ultra-hard body-centered tetragonal C4 | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.jssc.2022.123424 | |
| dc.subject.hal | Chimie/Matériaux | |
| dc.subject.hal | Chimie/Cristallographie | |
| dc.subject.hal | Chimie/Chimie théorique et/ou physique | |
| bordeaux.journal | Journal of Solid State Chemistry | |
| bordeaux.page | 123424 | |
| bordeaux.volume | 314 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-03777840 | |
| hal.version | 1 | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-03777840v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal%20of%20Solid%20State%20Chemistry&rft.date=2022&rft.volume=314&rft.spage=123424&rft.epage=123424&rft.eissn=0022-4596&rft.issn=0022-4596&rft.au=MATAR,%20Samir&SOLOZHENKO,%20Vladimir&rft.genre=article |
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