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Control of energy dissipation in sliding low-dimensional materials

Control of energy dissipation in sliding low-dimensional materials
Control of energy dissipation in sliding low-dimensional materials

Frictional forces acting during the relative motion of nanosurfaces are the cause of energy loss and wear which limit an efficient assembly and yield of atomic-scale devices. In this research, we investigate the microscopic origin of the dissipative processes as a result of the frictional response, with the aim to control them in a subtle way. We recast the study of friction in terms of phonon modes of the system at the equilibrium, with no need to resort to dynamics simulations. As a case study, we here consider layer sliding in transition metal dichalcogenides thin films. We find that the population of specific atomic orbitals and the relative contribution of the atomic type to selected system vibrations are the crucial quantities which determine the frictional response in tribological conditions. A reduced amount of energy dissipation is found when the bond character is more ionic and the layer sliding is realized by a faster motion of the chalcogen atoms. The individuated relevant parameters governing the energy dissipation can be used as descriptors in high-throughput calculations or machine learning engines to screen databases of frictional materials. The presented framework is general and can be promptly extended to the design of tribological materials with targeted frictional response, irrespective of the chemistry and atomic topology.

2469-9950
Cammarata, Antonio
d9f02172-7364-4d80-a32b-03d2d7970257
Polcar, Tomas
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2
Cammarata, Antonio
d9f02172-7364-4d80-a32b-03d2d7970257
Polcar, Tomas
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2

Cammarata, Antonio and Polcar, Tomas (2020) Control of energy dissipation in sliding low-dimensional materials. Physical Review B, 102 (8), [085409]. (doi:10.1103/PhysRevB.102.085409).

Record type: Article

Abstract

Frictional forces acting during the relative motion of nanosurfaces are the cause of energy loss and wear which limit an efficient assembly and yield of atomic-scale devices. In this research, we investigate the microscopic origin of the dissipative processes as a result of the frictional response, with the aim to control them in a subtle way. We recast the study of friction in terms of phonon modes of the system at the equilibrium, with no need to resort to dynamics simulations. As a case study, we here consider layer sliding in transition metal dichalcogenides thin films. We find that the population of specific atomic orbitals and the relative contribution of the atomic type to selected system vibrations are the crucial quantities which determine the frictional response in tribological conditions. A reduced amount of energy dissipation is found when the bond character is more ionic and the layer sliding is realized by a faster motion of the chalcogen atoms. The individuated relevant parameters governing the energy dissipation can be used as descriptors in high-throughput calculations or machine learning engines to screen databases of frictional materials. The presented framework is general and can be promptly extended to the design of tribological materials with targeted frictional response, irrespective of the chemistry and atomic topology.

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PhysRevB.102.085409 - Version of Record
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Published date: 15 August 2020
Additional Information: Funding Information: This work has been done with the support of the Czech Science Foundation (project No. 17-24164Y), and by the project “Novel nanostructures for engineering applications” No. CZ.02.1.01/0.0/0.0/16_026/0008396. This work was supported by The Ministry of Education, Youth and Sports from the Large Infrastructures for Research, Experimental Development and Innovations project “IT4Innovations National Supercomputing Center—LM2015070”. The use of vesta software is also acknowledged. Funding Information: This work has been done with the support of the Czech Science Foundation (project No. 17-24164Y), and by the project ?Novel nanostructures for engineering applications? No. CZ.02.1.01/0.0/0.0/16_026/0008396. This work was supported by The Ministry of Education, Youth and Sports from the Large Infrastructures for Research, Experimental Development and Innovations project ?IT4Innovations National Supercomputing Center?LM2015070?. The use of vesta software [51,52] is also acknowledged. Publisher Copyright: © 2020 American Physical Society. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.

Identifiers

Local EPrints ID: 453985
URI: http://eprints.soton.ac.uk/id/eprint/453985
ISSN: 2469-9950
PURE UUID: 9ae0ca8c-14ca-45a0-96c4-ed84c5504b1a
ORCID for Tomas Polcar: ORCID iD orcid.org/0000-0002-0863-6287

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Date deposited: 27 Jan 2022 18:08
Last modified: 25 Jun 2022 01:44

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Contributors

Author: Antonio Cammarata
Author: Tomas Polcar ORCID iD

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