Table 9.

Activation energies E _a for forward and backward step‐edge, step‐vacancy, kink and corner self‐diffusion processes on Mg(0001) calculated with Equation (2) (PBE).

Diffusion on Mg(0001)	Path	Pathway	E a for [eV]	E a rev [eV]
step‐edge	[11$\bar{2}$ 0]‐step	S0↔S1	0.03	0.70
		S1↔S2	0.22	0.22
	[$\bar{1}$ $\bar{1}$ 20]‐step	S3↔S4	0.02	0.63
		S4↔S5	0.15	0.15
step‐vacancy	[11$\bar{2}$ 0]‐step	SV0↔SV1	0.03	1.15
	[$\bar{1}$ $\bar{1}$ 20]‐step	SV2↔SV3	0.02	1.23
kink	[11$\bar{2}$ 0]‐step	K0↔K1	0.45	0.17
		K0↔K2	0.91	0.02
		K0↔K3	0.51	0.29
	[$\bar{1}$ $\bar{1}$ 20]‐step	K4↔K5	0.46	0.12
		K4↔K6	0.92	0.01
		K4↔K7	0.56	0.22
inner‐corner	60° corner: [11$\bar{2}$ 0]‐step	IC0↔IC1	0.63	0.10
	60° corner: [$\bar{1}$ $\bar{1}$ 20]‐step	IC2↔IC3	0.62	0.08
	120° corner	IC4↔IC5	0.43	0.18
		IC4↔IC6	0.43	0.10
outer‐corner	240° corner	OC0↔OC1	0.29	0.22
		OC0↔OC1 (Ex.)	0.41	0.33
	300° corner: [11$\bar{2}$ 0]‐step	OC2↔OC3 OC5↔OC4	0.24	0.00
		OC3↔OC4	0.03	0.03
		OC2↔OC5 (Ex.)	0.32	0.32
	300° corner: [$\bar{1}$ $\bar{1}$ 20]‐step	OC6↔OC7 OC8↔OC7	0.20	0.03
		OC6↔OC8 (Ex.)	0.16	0.16