Real and virtual polymorphism of titanium selenide with robust interatomic potentials. Issue 28 (24th June 2020)

• Record Type: Journal Article
• Authors: Mora-Fonz, David; Schön, J. Christian; Prehl, Janett; Woodley, Scott M.; Catlow, C. Richard A.; Shluger, Alexander L.; Sokol, Alexey A.
• Is Part Of: Journal of materials chemistry. Volume 8:Issue 28(2020)
• Page Start: 14054
• Page End: 14061
• Publication Date: 2020-06-24
• Subjects: Materials -- Research -- Periodicals; Chemistry, Analytic -- Periodicals; Environmental sciences -- Research -- Periodicals; 543.0284
• DOI: 10.1039/d0ta03667f
• Languages: English
• ISSNs: 2050-7488

Abstract

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. 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.