Al and Si Influences on Hydrogen Embrittlement of Carbide-Free Bainitic Steel

Table 3

Calculated results of total energy (𝐸_total), the energy difference (Δ𝐸=𝐸_O−𝐸_T) between H in the O-site and T-site, and lattice distortion (𝑎/𝑐) in supercells, eV.

	Fe16H		Fe15SiH		Fe15AlH
	T	O	T	O	T	O
𝐸total	−13860.979	−13860.859	−13104.230	−13103.649	−13052.927	−13052.410
Δ𝐸	0.120		0.581		0.517
𝑎/𝑐	1.00	1.04	1.00	1.05	0.99	1.06