Table 3 Separation of the H adsorption energy \(E_{}^{{\rm{ad}}}\) (eV per atom) into the chemical contribution \(E_{{\rm{chem}}}^{{\rm{ad}}}\) and mechanical contribution \(E_{{\rm{mech}}}^{{\rm{ad}}}\), i.e., \(E_{}^{{\rm{ad}}} = E_{{\rm{chem}}}^{{\rm{ad}}} + E_{{\rm{mech}}}^{{\rm{ad}}}\). (Pbp: Pentagonal bi-pyramid; Ctp: Capped trigonal prism; Bt: Bi-tetrahedron; Oct: octahedron; Tetr: tetrahedron)
From: Hydrogen embrittlement of grain boundaries in nickel: an atomistic study
∑5(310)[001] GB | ∑17(140)[001] GB | (111) Bulk | (111) Surface | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
Pbp | Ctp | Bt | Pbp | Oct | Ctp | Bt | Oct | Tetr | 3-fold | Top | |
E ad | −2.52 | −2.42 | −2.34 | −2.54 | −2.45 | −2.42 | −2.18 | −2.20 | −1.79 | −2.71 | −2.62 |
\(E_{{\rm{chen}}}^{{\rm{ad}}}\) | −2.50 | −2.41 | −2.28 | −2.53 | −2.41 | −2.39 | −2.07 | −2.13 | −1.68 | −1.55 | −1.45 |
\(E_{{\rm{mech}}}^{{\rm{ad}}}\) | −0.02 | −0.01 | −0.06 | −0.01 | −0.04 | −0.03 | −0.11 | −0.07 | −0.11 | −0.16 | −0.17 |
