Fig. 7: Calculated surface energies as a function of hydrogen pressure. | npj Computational Materials

Fig. 7: Calculated surface energies as a function of hydrogen pressure.

From: Multiscale modeling of metal-hydride interphases—quantification of decoupled chemo-mechanical energies

Fig. 7

Calculated (a) (110)α and (100)β (b) (\(1{\bar{1}}0\))α and (010)β and (c) (001)α and (001)β surface energies over pressure at 298.15 K. Note that each panel corresponds to surfaces parallel to the given interface orientation: (110)α∥(100)β, \((1\bar10)_{\alpha}\Vert(010)_{\beta}\) and (001)α∥(001)β, respectively. The bottom and top horizontal axes show the relationship between hydrogen H2 gas pressure and hydrogen chemical potential. For surfaces dependent on the hydrogen chemical potential, the Joubert Gibbs energy model for H2 gas (\({\mu }_{{{\rm{H}}}_{2}}^{{\rm{Joubert}}}\))33 was used. Superimposed red dotted lines represent the coincident surface energy when calculated using the ideal model for the gas H2 (\({\mu }_{{{\rm{H}}}_{2}}^{id}\)).

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