The University of Southampton
University of Southampton Institutional Repository
Warning ePrints Soton is experiencing an issue with some file downloads not being available. We are working hard to fix this. Please bear with us.

Phase behaviour of (Ti:Mo)S2 binary alloys arising from electron-lattice coupling

Phase behaviour of (Ti:Mo)S2 binary alloys arising from electron-lattice coupling
Phase behaviour of (Ti:Mo)S2 binary alloys arising from electron-lattice coupling

While 2D materials attract considerable interests for their exotic electronic and mechanical properties, their phase behaviour is still largely not under- stood. This work focuses on (Mo:Ti)S2 binary alloys which have captured the interest of the tribology community for their good performance in solid lubri- cation applications and whose chemistry and crystallography is still debated. Using electronic structures calculations and statistical mechanics we predict a phase-separating behaviour for the system and trace its origin to the en- ergetics of the d-band manifold due to crystal field splitting. Our predicted solubility limits as a function of temperature are in accordance with exper- imental data and demonstrate the utility of this protocol in understanding and designing TMD alloys.
TMD, 2D Materials, Alloy, Phase Stability, Phase Diagram, Cluster Expansion, DFT
0927-0256
Silva, Andrea
7919ec1d-34c8-4f54-bfb2-389733f5175d
Polcar, Tomas
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2
Kramer, Denis
1faae37a-fab7-4edd-99ee-ae4c30d3cde4
Silva, Andrea
7919ec1d-34c8-4f54-bfb2-389733f5175d
Polcar, Tomas
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2
Kramer, Denis
1faae37a-fab7-4edd-99ee-ae4c30d3cde4

Silva, Andrea, Polcar, Tomas and Kramer, Denis (2020) Phase behaviour of (Ti:Mo)S2 binary alloys arising from electron-lattice coupling. Computational Materials Science. (In Press)

Record type: Article

Abstract


While 2D materials attract considerable interests for their exotic electronic and mechanical properties, their phase behaviour is still largely not under- stood. This work focuses on (Mo:Ti)S2 binary alloys which have captured the interest of the tribology community for their good performance in solid lubri- cation applications and whose chemistry and crystallography is still debated. Using electronic structures calculations and statistical mechanics we predict a phase-separating behaviour for the system and trace its origin to the en- ergetics of the d-band manifold due to crystal field splitting. Our predicted solubility limits as a function of temperature are in accordance with exper- imental data and demonstrate the utility of this protocol in understanding and designing TMD alloys.

Text
manuscript - Accepted Manuscript
Restricted to Repository staff only until 27 August 2022.
Request a copy
Text
SI - Accepted Manuscript
Restricted to Repository staff only until 27 August 2022.
Request a copy

More information

Accepted/In Press date: 27 August 2020
Keywords: TMD, 2D Materials, Alloy, Phase Stability, Phase Diagram, Cluster Expansion, DFT

Identifiers

Local EPrints ID: 444013
URI: http://eprints.soton.ac.uk/id/eprint/444013
ISSN: 0927-0256
PURE UUID: fc278cba-2458-41e1-8ca8-c0d140e7d925
ORCID for Andrea Silva: ORCID iD orcid.org/0000-0001-6699-8115
ORCID for Tomas Polcar: ORCID iD orcid.org/0000-0002-0863-6287

Catalogue record

Date deposited: 22 Sep 2020 16:30
Last modified: 18 Feb 2021 17:32

Export record

Contributors

Author: Andrea Silva ORCID iD
Author: Tomas Polcar ORCID iD
Author: Denis Kramer

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×