<div class="csl-bib-body">
<div class="csl-entry">Leiner, T., Koutná, N., Janovec, J., Zelený, M., Mayrhofer, P. H., & Holec, D. (2023). On energetics of allotrope transformations in transition-metal diborides via plane-by-plane shearing. <i>Vacuum</i>, <i>215</i>, Article 112329. https://doi.org/10.1016/j.vacuum.2023.112329</div>
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dc.identifier.issn
0042-207X
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/191788
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dc.description.abstract
Transition metal diborides crystallize in the α, γ, or ω type structure, in which pure transition metal layers alternate with pure boron layers stacked along the hexagonal [0001] axis. Here we view the prototypes as different stackings of the transition metal planes and suppose they can transform from one into another by a displacive transformation. Employing first-principles calculations, we simulate sliding of individual planes in the group IV–VII transition metal diborides along a transformation pathway connecting the α, γ, and ω structure. Chemistry-related trends are predicted in terms of energetic and structural changes along a transformation pathway, together with the mechanical and dynamical stability of the different stackings. Our results suggest that MnB2 and MoB2 possess the overall lowest sliding barriers among the investigated TMB2s. Furthermore, we discuss trends in strength and ductility indicators, including Young's modulus or Cauchy pressure, derived from elastic constants.
en
dc.language.iso
en
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dc.publisher
PERGAMON-ELSEVIER SCIENCE LTD
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dc.relation.ispartof
Vacuum
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dc.subject
Ab initio calculations
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dc.subject
Phase stability
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dc.subject
Shear
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dc.subject
Stacking sequence
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dc.subject
Transition metal diborides
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dc.title
On energetics of allotrope transformations in transition-metal diborides via plane-by-plane shearing