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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20504 - Ceramics

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

VACUUM

ISSN

1879-2715

e-ISSN

—

Svazek periodika

215

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

„112329“-„-“

Kód UT WoS článku

001039950100001

EID výsledku v databázi Scopus

2-s2.0-85164227910