Table 1 The density function theory (DFT) and nudged elastic band (NEB) calculation results.

From: Atomic-scale insights on hydrogen trapping and exclusion at incoherent interfaces of nanoprecipitates in martensitic steels

Hydrogen trapping sites

H solution energy [eV]

Tetrahedral volume [Ã…3]

H diffusion barrier [eV]

α-Fe

0.23

2.18

0.101

Strain state of precipitate #2

0.05

2.24

0.097

Strain state of precipitate #3

0.32

2.14

0.113

C vacancy

−0.75

–

–

S vacancy

−0.38

–

–

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