Real and virtual polymorphism of titanium selenide with robust interatomic potentials

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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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
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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