Mora-Fonz, David, Schön, J. Christian, Prehl, Janett, Woodley, Scott M., Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Shluger, Alexander L. and Sokol, Alexey A. 2020. Real and virtual polymorphism of titanium selenide with robust interatomic potentials. Journal of Materials Chemistry A 8 (28) , pp. 14054-14061. 10.1039/D0TA03667F |
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Official URL: http://dx.doi.org/10.1039/D0TA03667F
Abstract
The first successful pairwise potential for a layered material, TiSe2, has been parameterised to fit the experimental data, using a genetic algorithm as the optimisation tool for the parameters of the interatomic potential. This potential has been tested on a wide range of hypothetical isomorphous AX2 metastable phases using ab initio derived data. From the initial survey, the ground state 1T–TiSe2 structure remains the lowest enthalpy phase in a wide range of pressures (0 to 25 GPa), which leaves open questions about the nature of a reported unknown high-pressure phase.
Item Type: | Article |
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Date Type: | Publication |
Status: | Published |
Schools: | Advanced Research Computing @ Cardiff (ARCCA) Cardiff Catalysis Institute (CCI) Chemistry |
Publisher: | Royal Society of Chemistry |
ISSN: | 2050-7488 |
Funders: | EPSRC |
Date of First Compliant Deposit: | 6 August 2020 |
Date of Acceptance: | 12 June 2020 |
Last Modified: | 02 Aug 2024 16:05 |
URI: | https://orca.cardiff.ac.uk/id/eprint/134020 |
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