| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1562494 | Computational Materials Science | 2011 | 4 Pages |
From a statistical manner, we collected and correlated experimental bulk (B), shear (G), Young’s modulus (E), and ductility (G/B) with Vickers hardness (Hv) for a number of covalent materials and fitted quantitative and simple Hv–G and Hv–E relationships. Using these experimental formulas and our first-principles calculations, we further predicted the microhardness of some novel potential hard/superhard covalent compounds (BC2N, AlMgB14, TiO2, ReC, and PtN2). It was found that none of them are superhard materials (Hv ⩾ 40 GPa) except BC2N. The present empirical formula builds up a bridge between Vickers hardness and first-principles calculations that is useful to evaluate and design promising hard/superhard materials.
Research highlights► Elastic moduli are correlated with Vickers hardness for covalent materials. ► Linear relationships between shear/Young’s modulus and Vickers hardness are fitted. ► Hardness of some potential superhard compounds is predicted.
