Diffusion Behaviors of Hydrogen Isotopes in Incoloy 800H: A First-Principles Study

Table 1

System energy of H atom located in the four sites for and supercell models, respectively.

Vacancy sites		O-FeCr	O-FeNi	O-FeCrNi	Te
2 × 2 × 2	(eV)	−251.9; 37	−251.7; 85	−251.6; 41	−251.3; 21
	(eV)	—	0.152	0.296	0.616
3 × 3 × 3	(eV)	−777.9; 36	−777.9; 08	−777.7; 90	−777.3; 21
	(eV)	—	0.028	0.146	0.615