A comparison of empirical potentials for sliding simulations of MoS2

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F16%3A00304333" target="_blank" >RIV/68407700:21230/16:00304333 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.commatsci.2016.01.013" target="_blank" >http://dx.doi.org/10.1016/j.commatsci.2016.01.013</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.commatsci.2016.01.013" target="_blank" >10.1016/j.commatsci.2016.01.013</a>

Jazyk výsledku

angličtina

Název v původním jazyce

A comparison of empirical potentials for sliding simulations of MoS2

Popis výsledku v původním jazyce

In recent years, a lot of effort has been devoted to the investigation of the properties of molybdenum disulfide by using both experimental and theoretical/computational techniques. In fact MoS2 applications include catalysis, nanoelectronics and lubrication. Among other things, this is also reflected in the number of empirical force fields for MoS2 that have been developed and proposed in literature. However, as in any classical molecular dynamics simulations, the accuracy of the calculated properties strongly depends on the reliability of the empirical potential employed. In this article we review critically all the available force fields for MoS2, focusing on the calculation of the properties that are more involved in determining the tribological behavior. On the basis of the presented results, we provide recommendations for a proper choice of the empirical potentials to use in a computational study, as well as indications for future refinements of the existing force fields.

Název v anglickém jazyce

A comparison of empirical potentials for sliding simulations of MoS2

Popis výsledku anglicky

In recent years, a lot of effort has been devoted to the investigation of the properties of molybdenum disulfide by using both experimental and theoretical/computational techniques. In fact MoS2 applications include catalysis, nanoelectronics and lubrication. Among other things, this is also reflected in the number of empirical force fields for MoS2 that have been developed and proposed in literature. However, as in any classical molecular dynamics simulations, the accuracy of the calculated properties strongly depends on the reliability of the empirical potential employed. In this article we review critically all the available force fields for MoS2, focusing on the calculation of the properties that are more involved in determining the tribological behavior. On the basis of the presented results, we provide recommendations for a proper choice of the empirical potentials to use in a computational study, as well as indications for future refinements of the existing force fields.

Druh

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

CEP obor

JK - Koroze a povrchové úpravy materiálu

OECD FORD obor

—

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

Computational Materials Science

ISSN

0927-0256

e-ISSN

—

Svazek periodika

115

Číslo periodika v rámci svazku

April

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

12

Strana od-do

158-169

Kód UT WoS článku

000369692500021

EID výsledku v databázi Scopus

2-s2.0-84966444580