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Transition metal diborides crystallise in the $\alpha$, $\gamma$, or $\omega$type structure, in which pure transition metal layers alternate with pure boronlayers stacked along the hexagonal [0001] axis. Here we view the prototypes asdifferent stackings of the transition metal planes and suppose they cantransform from one into another by a displacive transformation. Employingfirst-principles calculations, we simulate sliding of individual planes in thegroup IV-VII transition metal diborides along a transformation pathwayconnecting the $\alpha$, $\gamma$, and $\omega$ structure. Chemistry-relatedtrends are predicted in terms of energetic and structural changes along atransformation pathway, together with the mechanical and dynamical stability ofthe different stackings. Our results suggest that MnB$_2$ and MoB$_2$ possessthe overall lowest sliding barriers among the investigated TMB$_2$s.Furthermore, we discuss trends in strength and ductility indicators, includingYoung's modulus or Cauchy pressure, derived from elastic constants.

On energetics of allotrope transformations in transition-metal diborides via plane-by-plane shearing