Table 5 Calculated chemical components of the interface energies (mJ m−2) for the interfaces with different surface terminations (marked with superscript) and their corresponding chemical formulas

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

Interface Slab

Chemical Formula

γi [mJ m−2]

\({(110)}_{\alpha }^{{\rm{FeTi}}}\parallel {(100)}_{\beta }^{{{\rm{H}}}_{2}}\)

Fe18Ti18H10

71.9

\({(110)}_{\alpha }^{{\rm{FeTi}}}\parallel {(100)}_{\beta }^{{\rm{FeTi}}}\)

Fe20Ti20H10

68.0

\({(110)}_{\alpha }^{{\rm{FeTi}}}\parallel {(100)}_{\beta }^{{{\rm{Fe}}}_{2}{{\rm{Ti}}}_{2}}\)

Fe22Ti22H10

72.3

\({(1\bar10)}_{\alpha}^{{\rm{FeTi}}}\Vert {(010)}_{\beta}^{{\rm{FeTi}}}\)

Fe25Ti25H12

95.3

\({(1\bar10)}_{\alpha }^{{\rm{FeTi}}}\parallel {(010)}_{\beta }^{{\rm{H}}}\)

Fe25Ti25H13

100.4

\({(001)}_{\alpha }^{{{\rm{Fe}}}_{2}}\parallel {(001)}_{\beta }^{{{\rm{Fe}}}_{2}{{\rm{H}}}_{2}}\)

Fe28Ti26H14

57.3

\({(001)}_{\alpha }^{{{\rm{Ti}}}_{2}}\parallel {(001)}_{\beta }^{{{\rm{Ti}}}_{2}}\)

Fe28Ti30H14

62.0

  1. Calculated through Equation (21).