Real and virtual polymorphism of titanium selenide with robust interatomic potentials
| Autor: | Janett Prehl, Scott M. Woodley, Alexander L. Shluger, Alexey A. Sokol, C. Richard A. Catlow, J. Christian Schön, David Mora-Fonz |
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| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Renewable Energy Sustainability and the Environment Enthalpy Ab initio chemistry.chemical_element Thermodynamics Interatomic potential 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences chemistry.chemical_compound chemistry Polymorphism (materials science) Selenide Metastability General Materials Science 0210 nano-technology Ground state Titanium |
| ISSN: | 2050-7488 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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