Effect of surface termination on the balance between friction and failure of Ti3C2Tx MXenes

Reactive molecular dynamics simulations of Ti 3 C 2 T x with three different surface terminations were used to understand friction and failure of MXenes during sliding at normal pressures from 2–20 GPa and temperatures from 300–1100 K. The O-terminated MXene had the smallest shear stress at low pres...

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Bibliographic Details
Published in:Npj Materials degradation 2023-01, Vol.7 (1), p.6, Article 6
Main Authors: Yang, Quanpeng, Eder, Stefan J., Martini, Ashlie, Grützmacher, Philipp G.
Format: Article
Language:English
Subjects:
639/166/988
639/301/357/1018
Bridge failure
Chemistry and Materials Science
Corrosion and Coatings
Electrochemistry
Energy storage
Friction
Graphene
Heterostructures
Hydrogen atoms
Interlayers
Lubricants & lubrication
Materials Science
Molecular dynamics
MXenes
Shear strength
Shear stress
Simulation
Sliding
Solid lubricants
Structural Materials
Trends
Tribology
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Summary:Reactive molecular dynamics simulations of Ti 3 C 2 T x with three different surface terminations were used to understand friction and failure of MXenes during sliding at normal pressures from 2–20 GPa and temperatures from 300–1100 K. The O-terminated MXene had the smallest shear stress at low pressures and temperatures, but failed at more severe conditions due to interlayer bonding and the formation of Ti–O–Ti bridges between MXene layers. Failure was not observed for the OH-terminated MXene or a heterostructure combining O- and OH-terminations. For these, at less severe operating conditions, shear stress was smaller for the OH-terminated MXene, while the opposite was observed at higher temperatures and pressures. These trends were explained in terms of adhesion and the complex effect of hydrogen atoms that can either facilitate or hinder sliding, depending on the termination and conditions. Results show that friction and failure are affected by and potentially tunable via MXene surface termination.
ISSN:2397-2106
2397-2106
DOI:10.1038/s41529-023-00326-9