A synergetic stabilization and strengthening strategy for two-dimensional ordered hybrid transition metal carbides

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F18%3A10242320" target="_blank" >RIV/61989100:27740/18:10242320 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27640/18:10240141 RIV/61989100:27740/18:10240141

Výsledek na webu

<a href="https://pubs.rsc.org/en/content/articlelanding/2018/CP/C8CP06458J#!divAbstract" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2018/CP/C8CP06458J#!divAbstract</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c8cp06458j" target="_blank" >10.1039/c8cp06458j</a>

Jazyk výsledku

angličtina

Název v původním jazyce

A synergetic stabilization and strengthening strategy for two-dimensional ordered hybrid transition metal carbides

Popis výsledku v původním jazyce

Two-dimensional (2D) transition metal carbides (MXenes) exhibit excellent thermodynamic stability and remarkable mechanical strength and flexibility, as well as rich functionality, which attract considerable interest due to their potential application for high-performance flexible and stretchable devices. However, premature phonon instability of some non-hybrid MXenes was recently found to intrinsically limit their strength and flexibility, evoking passionate curiosity in pursuing an effective solution for more impressive mechanical properties. In this work, on the basis of an alloying strengthening mechanism, a combinational strategy is proposed to build ordered hybrid M2&apos;&apos;M&apos;C2O2 (M&apos;&apos; = Mo, W; M&apos; = Ti, Zr, Hf) with remarkable dynamic stability and superior mechanical properties by hindering the premature phonon instability originating from the outer transition metals. By means of comprehensive screening, symmetrical-Mo2TiC2O2 is interestingly found to possess excellent stability at equilibrium and outstanding tolerance to phonon instability during straining compared to its Ti counterpart, being attributed to the character of the robust Mo-dz2 and O-pz hybridization. Although similar optical phonon soft modes appear in Ti3C2O2 and Mo2TiC2O2 under multiple loadings, the latter is much stiffer during straining. An in-depth analysis of deformed electronic structures reveals that a strain-induced increasing density of states in the vicinity of the Fermi level mainly composed of Mo-dz2 states facilitates the fatal phonon softening in Mo2TiC2O2 under biaxial tension, while differing from the mechanical instability in Ti3C2O2 triggered by a Peierls transition. Our findings provide a novel stabilization and strengthening strategy for 2D materials, and pave a new way for searching for 2D material candidates in designing flexible devices. (C) 2018 the Owner Societies.

Název v anglickém jazyce

A synergetic stabilization and strengthening strategy for two-dimensional ordered hybrid transition metal carbides

Popis výsledku anglicky

Two-dimensional (2D) transition metal carbides (MXenes) exhibit excellent thermodynamic stability and remarkable mechanical strength and flexibility, as well as rich functionality, which attract considerable interest due to their potential application for high-performance flexible and stretchable devices. However, premature phonon instability of some non-hybrid MXenes was recently found to intrinsically limit their strength and flexibility, evoking passionate curiosity in pursuing an effective solution for more impressive mechanical properties. In this work, on the basis of an alloying strengthening mechanism, a combinational strategy is proposed to build ordered hybrid M2&apos;&apos;M&apos;C2O2 (M&apos;&apos; = Mo, W; M&apos; = Ti, Zr, Hf) with remarkable dynamic stability and superior mechanical properties by hindering the premature phonon instability originating from the outer transition metals. By means of comprehensive screening, symmetrical-Mo2TiC2O2 is interestingly found to possess excellent stability at equilibrium and outstanding tolerance to phonon instability during straining compared to its Ti counterpart, being attributed to the character of the robust Mo-dz2 and O-pz hybridization. Although similar optical phonon soft modes appear in Ti3C2O2 and Mo2TiC2O2 under multiple loadings, the latter is much stiffer during straining. An in-depth analysis of deformed electronic structures reveals that a strain-induced increasing density of states in the vicinity of the Fermi level mainly composed of Mo-dz2 states facilitates the fatal phonon softening in Mo2TiC2O2 under biaxial tension, while differing from the mechanical instability in Ti3C2O2 triggered by a Peierls transition. Our findings provide a novel stabilization and strengthening strategy for 2D materials, and pave a new way for searching for 2D material candidates in designing flexible devices. (C) 2018 the Owner Societies.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/GA17-27790S" target="_blank" >GA17-27790S: Nové materiály paliv pro jaderné reaktory IVté generace</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2018

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

20

Číslo periodika v rámci svazku

47

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

29684-29692

Kód UT WoS článku

000452484800008

EID výsledku v databázi Scopus

2-s2.0-85058173766