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).
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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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