Ultra-hard rhombohedral carbon from crystal chemistry rationale and first principles
Materials Science
2021-07-14 v1
Abstract
A new ultra-hard rhombohedral carbon rh-C4 (or hexagonal h-C12) is reported as derived from 3R graphite through crystal chemistry construction and ground state energy within the density functional theory. An extended hexagonal three-dimensional network of h-C12 is formed of C4 tetrahedra alike in h-C4 lonsdaleite (hexagonal diamond). The electronic band structure of rh-C4 is characteristic of insulator with Egap = 4 eV similarly to diamond. From the set of elastic constants a larger value of bulk modulus versus lonsdaleite, and the largest Vickers hardness (HV) versus both forms of diamond were derived.
Keywords
Cite
@article{arxiv.2104.01076,
title = {Ultra-hard rhombohedral carbon from crystal chemistry rationale and first principles},
author = {Samir F. Matar and Vladimir L. Solozhenko},
journal= {arXiv preprint arXiv:2104.01076},
year = {2021}
}
Comments
arXiv admin note: text overlap with arXiv:2103.06802