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
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 |