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

Table 2

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 unit cells, eV.

	Fe2H		FeSiH		FeAlH
	T	O	T	O	T	O
𝐸total	−1746.321	−1746.378	−988.081	−987.884	−938.034	−937.767
Δ𝐸	−0.057		0.197		0.267
𝑎/𝑐	1.00	1.49	1.05	1.37	1.05	1.41