Multi-scale model predicting friction of crystalline materials
Multi-scale model predicting friction of crystalline materials
A multi-scale computational framework suitable for designing solid lubricant interfaces fully in silico is presented. The approach is based on stochastic thermodynamics founded on the classical thermally activated 2D Prandtl–Tomlinson model, linked with first principles methods to accurately capture the properties of real materials. It allows investigating the energy dissipation due to friction in materials as it arises directly from their electronic structure, and naturally accessing the time-scale range of a typical friction force microscopy. This opens new possibilities for designing a broad class of material surfaces with atomically tailored properties. The multi-scale framework is applied to a class of 2D layered materials and reveals a delicate interplay between the topology of the energy landscape and dissipation that known static approaches based solely on the energy barriers fail to capture.
2D materials, density functional theory calculations, stochastic thermodynamics, tribology
Torche, Paola C.
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Silva, Andrea
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Kramer, Denis
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Polcar, Tomas
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2
Hovorka, Ondrej
a12bd550-ad45-4963-aa26-dd81dd1609ee
Torche, Paola C.
56080121-34f7-43e6-acf0-7d3e66782218
Silva, Andrea
7919ec1d-34c8-4f54-bfb2-389733f5175d
Kramer, Denis
1faae37a-fab7-4edd-99ee-ae4c30d3cde4
Polcar, Tomas
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2
Hovorka, Ondrej
a12bd550-ad45-4963-aa26-dd81dd1609ee
Torche, Paola C., Silva, Andrea, Kramer, Denis, Polcar, Tomas and Hovorka, Ondrej
(2021)
Multi-scale model predicting friction of crystalline materials.
Advanced Materials Interfaces, 9 (4), [2100914].
(doi:10.1002/admi.202100914).
Abstract
A multi-scale computational framework suitable for designing solid lubricant interfaces fully in silico is presented. The approach is based on stochastic thermodynamics founded on the classical thermally activated 2D Prandtl–Tomlinson model, linked with first principles methods to accurately capture the properties of real materials. It allows investigating the energy dissipation due to friction in materials as it arises directly from their electronic structure, and naturally accessing the time-scale range of a typical friction force microscopy. This opens new possibilities for designing a broad class of material surfaces with atomically tailored properties. The multi-scale framework is applied to a class of 2D layered materials and reveals a delicate interplay between the topology of the energy landscape and dissipation that known static approaches based solely on the energy barriers fail to capture.
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Accepted/In Press date: 13 December 2021
e-pub ahead of print date: 13 December 2021
Additional Information:
Funding Information:
This project has received funding from the European Union's Horizon2020 research and innovation programme under grant agreement No. 721642: SOLUTION. The authors acknowledge the use of the IRIDIS High Performance Computing Facility, and associated support services at the University of Southampton, in the completion of this work.
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© 2021 Wiley-VCH GmbH
Copyright:
Copyright 2021 Elsevier B.V., All rights reserved.
Keywords:
2D materials, density functional theory calculations, stochastic thermodynamics, tribology
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Local EPrints ID: 455267
URI: http://eprints.soton.ac.uk/id/eprint/455267
PURE UUID: 936e7c24-af9e-4251-950c-5398342af500
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Date deposited: 16 Mar 2022 17:36
Last modified: 18 Mar 2024 03:26
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Author:
Paola C. Torche
Author:
Andrea Silva
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