Tailoring Nanoscale Friction in MX2 Transition Metal Dichalcogenides
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Tailoring Nanoscale Friction in MX2 Transition Metal Dichalcogenides
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
JK - Corrosion and material surfaces
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Inorganic Chemistry
ISSN
0020-1669
e-ISSN
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Volume of the periodical
54
Issue of the periodical within the volume
12
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
5739-5744
UT code for WoS article
000356467100015
EID of the result in the Scopus database
2-s2.0-84935906700