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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26210%2F23%3APU148794" target="_blank" >RIV/00216305:26210/23:PU148794 - isvavai.cz</a>

Result on the web

<a href="https://www.sciencedirect.com/science/article/pii/S0042207X23005262" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0042207X23005262</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.vacuum.2023.112329" target="_blank" >10.1016/j.vacuum.2023.112329</a>

Result language

angličtina

Original language name

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

Original language description

Transition metal diborides crystallize in the a, y, or w 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 a, y, and w 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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

20504 - Ceramics

Project

—

Continuities

S - Specificky vyzkum na vysokych skolach

Publication year

2023

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

VACUUM

ISSN

1879-2715

e-ISSN

—

Volume of the periodical

215

Issue of the periodical within the volume

1

Country of publishing house

GB - UNITED KINGDOM

Number of pages

9

Pages from-to

„112329“-„-“

UT code for WoS article

001039950100001

EID of the result in the Scopus database

2-s2.0-85164227910