Novel crystal structures for lithium-silicon alloy predicted by minima hopping method
| Autor: | Silvana Botti, Miguel A. L. Marques, Irais Valencia-Jaime, Rafael Sarmiento-Pérez, Maximilian Amsler, Stefan Goedecker, Alessandra Romero |
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| Přispěvatelé: | Institut Lumière Matière [Villeurbanne] (ILM), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
Convex hull
Ab initio chemistry.chemical_element 02 engineering and technology Crystal structure 010402 general chemistry 01 natural sciences 7. Clean energy Molecular physics [SPI]Engineering Sciences [physics] Materials Chemistry [CHIM]Chemical Sciences Binary system ComputingMilieux_MISCELLANEOUS Phase diagram [PHYS]Physics [physics] Chemistry Mechanical Engineering Metals and Alloys 021001 nanoscience & nanotechnology 0104 chemical sciences Maxima and minima Crystallography Mechanics of Materials Density functional theory Lithium 0210 nano-technology |
| Zdroj: | Journal of Alloys and Compounds Journal of Alloys and Compounds, Elsevier, 2016, 655, pp.147-154. ⟨10.1016/j.jallcom.2015.09.101⟩ |
| ISSN: | 0925-8388 |
| DOI: | 10.1016/j.jallcom.2015.09.101⟩ |
| Popis: | We present an ab initio study of the phase diagram of the Li–Si binary system using the minima hopping method for global structural prediction. By varying the chemical composition we obtained the theoretical convex hull, whose vertices are constituted by three stoichiometries, two of them have not been reported previously. Additionally, we find five more unreported meta-stable structures, which are slightly higher in energy with respect to the convex hull line. We further characterize all these obtained phases by calculating their electronic, mechanical, and dynamical properties. Finally, and as this class of systems is viewed with interest for possible anodes in lithium batteries, we also report the potential–composition curve and compare it with available experimental measurements. |
| Databáze: | OpenAIRE |
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