Table 1.

Lattice constants a ₀ and c ₀, bulk modulus B ₀, and cohesive energies E _coh calculated with Equation (3) for the Mg bulk crystal phases hcp, fcc, bcc, a15, and sc determined in ReaxFF and DFT. For the hcp phase, the experimental constants of Kittel were adopted and are given for comparison. ^[39]

Structure	Method	a 0 [Å]	c 0 [Å]	B 0 [GPa]	E coh [eV]
hcp – P63/mmc	ReaxFF	3.18	5.20	38.5	1.50
	DFT [38]	3.18	5.21	36.5	1.50
	experiment [39]	3.21	5.21	35.4	1.51
fcc – Fm $\bar{3}$ m	ReaxFF	4.50	–	42.9	1.50
	DFT [38]	4.52	–	35.9	1.49
bcc – Im $\bar{3}$ m	ReaxFF	3.53	–	42.4	1.49
	DFT [38]	3.57	–	35.3	1.48
a15 – Pm $\bar{3}$ n	ReaxFF	5.72	–	41.2	1.45
	DFT [38]	5.72	–	34.7	1.46
sc – Pm $\bar{3}$ m	ReaxFF	2.96	–	28.7	1.11
	DFT [38]	3.02	–	23.2	1.12