. 2020 Apr 8;20(5):3611–3619. doi: 10.1021/acs.nanolett.0c00556

Table 1. Calculated Elastic and Mechanical Properties of 3C and 2H Diamonds and Type 2 Diaphite Structures Together with Experimental Data for 3C Diamond^a.

	method	bulk modulus (GPa)	shear modulus (GPa)	Young’s modulus (GPa)	Poisson ratio	Vickers hardness (GPa)
3C diamond	experiment	444⁴⁶	535⁴⁶	1143⁴⁷	0.069⁴⁷	79.7⁴⁸
3C diamond	DFT (this work)	454	558	1184	0.065	84.3
2H diamond		453	562	1186	0.064	84.8
(g = 1, d = 1)		392	376	761	0.171	56.8
(g = 1, d = 3)		402	407	838	0.149	61.5
(g = 2, d = 2)		390	349	615	0.230	52.8
(g = 3, d = 1)		379	300	395	0.321	45.7
(g = 1, d = 5)		411	429	897	0.134	64.8

Calculated Vickers hardness (V_H) values are determined using the relationship proposed by Teter⁴⁹ (V_H = 0.151G, where G is the shear modulus).

Table 1. Calculated Elastic and Mechanical Properties of 3C and 2H Diamonds and Type 2 Diaphite Structures Together with Experimental Data for 3C Diamonda.