Tailoring Nanoscale Friction in MX2 Transition Metal Dichalcogenides

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F15%3A00231614" target="_blank" >RIV/68407700:21230/15:00231614 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/acs.inorgchem.5b00431" target="_blank" >http://dx.doi.org/10.1021/acs.inorgchem.5b00431</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.inorgchem.5b00431" target="_blank" >10.1021/acs.inorgchem.5b00431</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Tailoring Nanoscale Friction in MX2 Transition Metal Dichalcogenides

Popis výsledku v původním jazyce

Lattice dynamics of MX2 transition metal dichalcogenides (M = Mo, W; X = S, Se, Te) have been studied with density functional theory techniques to control the macroscopic tribological behavior. Long-range van der Waals forces have been modeled with Grimme correction to capture the interlayer interactions. A new lattice dynamic metric, named cophonicity, is proposed and used in combination with electronic and geometric descriptors to relate the stability of the lattice distortions with the electro-structural features of the system. The cophonicity analysis shows that the distortion modes relevant to the microscopic friction can be controlled by tuning the relative MIX atomic contributions to the phonon density of states. Guidelines on how to engineer macroscopic friction at nanoscale are formulated, and finally applied to design a new Ti-doped MoS2 phase with enhanced tribologic properties.

Název v anglickém jazyce

Tailoring Nanoscale Friction in MX2 Transition Metal Dichalcogenides

Popis výsledku anglicky

Lattice dynamics of MX2 transition metal dichalcogenides (M = Mo, W; X = S, Se, Te) have been studied with density functional theory techniques to control the macroscopic tribological behavior. Long-range van der Waals forces have been modeled with Grimme correction to capture the interlayer interactions. A new lattice dynamic metric, named cophonicity, is proposed and used in combination with electronic and geometric descriptors to relate the stability of the lattice distortions with the electro-structural features of the system. The cophonicity analysis shows that the distortion modes relevant to the microscopic friction can be controlled by tuning the relative MIX atomic contributions to the phonon density of states. Guidelines on how to engineer macroscopic friction at nanoscale are formulated, and finally applied to design a new Ti-doped MoS2 phase with enhanced tribologic properties.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

JK - Koroze a povrchové úpravy materiálu

OECD FORD obor

—

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Inorganic Chemistry

ISSN

0020-1669

e-ISSN

—

Svazek periodika

54

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

5739-5744

Kód UT WoS článku

000356467100015

EID výsledku v databázi Scopus

2-s2.0-84935906700