Table 5.

Activation energies E _a calculated with ReaxFF and DFT using Equation (8) for forward and backward terrace self‐diffusion processes on Mg(0001), Mg(10$\bar{1}$ 0)A, and Mg(10$\bar{1}$ 1). ^[38]

Surface	Pathway	$E_{\mathrm{a}}^{\mathrm{f}\mathrm{o}\mathrm{r}}$ [eV]		$\left|\Delta E_{\mathrm{a}}^{\mathrm{f}\mathrm{o}\mathrm{r}}\right|$ [eV]	$E_{\mathrm{a}}^{\mathrm{r}\mathrm{e}\mathrm{v}}$ [eV]		$\left|\Delta E_{\mathrm{a}}^{\mathrm{f}\mathrm{o}\mathrm{r}}\right|$ [eV]
		ReaxFF	DFT [38]		ReaxFF	DFT [38]
Mg(0001)	fcc0 ↔hcp1	0.01	0.02	0.01	0.01	0.01	0.00
	fcc0 ↔hcp2 (Ex.)	1.20	0.74	0.46	1.19	0.72	0.47
Mg(10$\bar{1}$ 0)A	ob0 ↔ob1	0.02	0.02	0.00	0.02	0.02	0.00
	ob0 ↔ob2	0.49	0.42	0.07	0.49	0.42	0.07
	ob0 ↔ob2 (Ex.)	0.78	0.46	0.32	0.78	0.46	0.32
Mg(10$\bar{1}$ 1)	h0 ↔h1	0.39	0.30	0.09	0.39	0.30	0.09
	h0 ↔h1 (Ex.)	1.00	0.59	0.41	1.00	0.59	0.41
	h0 ↔h2	0.41	0.42	0.01	0.41	0.42	0.01