Tailoring Nanoscale Friction in MX2 Transition Metal Dichalcogenides.
Inorg Chem
; 54(12): 5739-44, 2015 Jun 15.
Article
en En
| MEDLINE
| ID: mdl-26000720
ABSTRACT
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 M/X 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.
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Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
Inorg Chem
Año:
2015
Tipo del documento:
Article
País de afiliación:
República Checa