Figure 3 | Scientific Reports

Figure 3

From: Ceramic transition metal diboride superlattices with improved ductility and fracture toughness screened by ab initio calculations

Figure 3

Lattice mismatch (a–c) and shear modulus mismatch (d–f) between diborides (in their \(\alpha\) and \(\omega\) phase), together with the applied selection limit, where the white crosses mark diboride combinations not satisfying the selection requirements. The purple-labelled diborides are energetically highly unlikely to form (c.f. Fig. 2). Note that panels a, b, d, and e always yield zero on the diagonal from the bottom left to top right (as e.g. \(\alpha\)-AlB\(_2\) and \(\alpha\)-AlB\(_2\) yield zero \(\Delta a\)) and are symmetric along this diagonal (as e.g. \(\alpha\)-AlB\(_2\) and \(\alpha\)-TaB\(_2\) yield the same \(\Delta a\) as \(\alpha\)-TaB\(_2\) and \(\alpha\)-AlB\(_2\)).

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