Structural Ordering of Molybdenum Disulfide Studied via Reactive Molecular Dynamics Simulations

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
Structural Ordering of Molybdenum Disulfide Studied via Reactive Molecular Dynamics Simulations
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GJ16-11516Y" target="_blank" >GJ16-11516Y: Computational study on effects of different environment conditions on tribological behavior of transition metal chalcogenides</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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