Structural Ordering of Molybdenum Disulfide Studied via Reactive Molecular Dynamics Simulations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F18%3A00321373" target="_blank" >RIV/68407700:21230/18:00321373 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/acsami.7b17960" target="_blank" >http://dx.doi.org/10.1021/acsami.7b17960</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acsami.7b17960" target="_blank" >10.1021/acsami.7b17960</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Structural Ordering of Molybdenum Disulfide Studied via Reactive Molecular Dynamics Simulations

Popis výsledku v původním jazyce

Molybdenum disulfide (MoS2) is a well-known and effective lubricant that provides extremely low values of coefficient of friction. It is known that the sliding process may induce structural transformations of amorphous or disordered MoS2 to the crystalline phase with basal planes oriented parallel to the sliding direction, which is optimal for reducing friction. However, the key reaction parameters and conditions promoting this structural transformation are still largely unknown. We investigate, by employing reactive molecular dynamics simulations, the formation of MoS2 layers from an amorphous phase as a function of temperature, initial sample density, and sliding velocity. We show that the formation of ordered crystalline structures can be explained in the framework of classical nucleation theory as it predicts the conditions for their nucleation and growth. These results may have important implications in the fields of coating and thin-film deposition, tribology, and in all technological applications where a fast and effective structural transition to an ordered phase is needed.

Název v anglickém jazyce

Structural Ordering of Molybdenum Disulfide Studied via Reactive Molecular Dynamics Simulations

Popis výsledku anglicky

Molybdenum disulfide (MoS2) is a well-known and effective lubricant that provides extremely low values of coefficient of friction. It is known that the sliding process may induce structural transformations of amorphous or disordered MoS2 to the crystalline phase with basal planes oriented parallel to the sliding direction, which is optimal for reducing friction. However, the key reaction parameters and conditions promoting this structural transformation are still largely unknown. We investigate, by employing reactive molecular dynamics simulations, the formation of MoS2 layers from an amorphous phase as a function of temperature, initial sample density, and sliding velocity. We show that the formation of ordered crystalline structures can be explained in the framework of classical nucleation theory as it predicts the conditions for their nucleation and growth. These results may have important implications in the fields of coating and thin-film deposition, tribology, and in all technological applications where a fast and effective structural transition to an ordered phase is needed.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GJ16-11516Y" target="_blank" >GJ16-11516Y: Počítačové simulace effektů prostředí na tribologické chování dichalkogenidů přechodových kovů</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

ACS Applied Materials & Interfaces

ISSN

1944-8244

e-ISSN

1944-8252

Svazek periodika

10

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

8937-8946

Kód UT WoS článku

000427910800059

EID výsledku v databázi Scopus

2-s2.0-85043770599