Fig. 5: Atomic models of the strained interface and surface slabs. | npj Computational Materials

Fig. 5: Atomic models of the strained interface and surface slabs.

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

Fig. 5: Atomic models of the strained interface and surface slabs.

a strained \({(110)}_{{\alpha }^{* }}^{{\rm{FeTi}}}\) slab, (b) strained \({(100)}_{{\beta }^{* }}^{{\rm{FeTi}}}\) slab, and (c) \({(110)}_{\alpha }^{{\rm{FeTi}}}\parallel {(100)}_{\beta }^{{\rm{FeTi}}}\) interface slab. The interface \({(110)}_{\alpha }^{{\rm{FeTi}}}\parallel {(100)}_{\beta }^{{\rm{FeTi}}}\), strained surface \({(110)}_{\alpha }^{{\rm{FeTi}}}\), and strained surface \({(100)}_{\beta }^{{\rm{FeTi}}}\) regions are represented in green, blue, and magenta. Gray: Fe atoms; white: Ti atoms; cyan: H atoms.

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