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Real and virtual polymorphism of titanium selenide with robust interatomic potentials

Mora-Fonz, D; Schön, JC; Prehl, J; Woodley, SM; Catlow, CRA; Shluger, AL; Sokol, AA; (2020) Real and virtual polymorphism of titanium selenide with robust interatomic potentials. Journal of Materials Chemistry A 10.1039/d0ta03667f. (In press). Green open access

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Abstract

The first successful pairwise potential for a layered material, TiSe<sub>2</sub>, has been parameterised to fit the experimental data, using a genetic algorithm as the optimisation tool for the parameters of the interatomic potential.

Type: Article
Title: Real and virtual polymorphism of titanium selenide with robust interatomic potentials
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/d0ta03667f
Publisher version: https://doi.org/10.1039/d0ta03667f
Language: English
Additional information: This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. For more information see: http://creativecommons.org/licenses/by/3.0/
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/10105503
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