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Real and virtual polymorphism of titanium selenide with robust interatomic potentials

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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.

Graphical abstract: Real and virtual polymorphism of titanium selenide with robust interatomic potentials

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Article information


Submitted
03 Apr 2020
Accepted
12 Jun 2020
First published
12 Jun 2020

This article is Open Access

J. Mater. Chem. A, 2020, Advance Article
Article type
Paper

Real and virtual polymorphism of titanium selenide with robust interatomic potentials

D. Mora-Fonz, J. C. Schön, J. Prehl, S. M. Woodley, C. R. A. Catlow, A. L. Shluger and A. A. Sokol, J. Mater. Chem. A, 2020, Advance Article , DOI: 10.1039/D0TA03667F

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