Table 3 Calculated ground state surface energies for each surface termination analyzed in this work through Equation (15)

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

Surface Slab

Chemical Formula

\({\gamma }_{s}^{{\rm{DFT}}}\) [J/m2]

\({(110)}_{\alpha }^{{\rm{FeTi}}}\)

Fe20Ti20

2.510

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

Fe20Ti18

2.828a

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

Fe18Ti20

3.243a

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

Fe18Ti20H18

3.285a

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

Fe20Ti18H20

1.623a

\({(010)}_{\beta }^{{\rm{FeTi}}}\)

Fe20Ti20H19

2.591

\({(010)}_{\beta }^{{\rm{H}}}\)

Fe19Ti19H20

1.412

\({(100)}_{\beta }^{{{\rm{Fe}}}_{2}{{\rm{Ti}}}_{2}}\)

Fe20Ti20H18

2.626

\({(100)}_{\beta }^{{\rm{FeTi}}}\)

Fe18Ti18H18

2.901

\({(100)}_{\beta }^{{{\rm{H}}}_{2}}\)

Fe18Ti18H20

0.153

  1. aCalculated using DFT ground state bcc-Fe and H2-molecule as reference chemical potentials.
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