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Energies 2019, 12(2), 224; https://doi.org/10.3390/en12020224

First-Principles Study of the Structural Stability and Dynamic Properties of Li2MSiO4 (M = Mn, Co, Ni) Polymorphs

Center for Materials Sciences and Nanotechnology, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway
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Received: 29 November 2018 / Revised: 4 January 2019 / Accepted: 7 January 2019 / Published: 11 January 2019
(This article belongs to the Section Energy Storage and Application)
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Abstract

In recent years, the scientific community has shown an increasing interest in regards to the investigation of novel materials for the intercalation of lithium atoms, suitable for application as cathodes in the new generations of Li-ion batteries. Within this framework, we have computed the relative structural stability, the electronic structure, the elastic and dynamic properties of Li2MSiO4 compounds (M = Mn, Co, Ni) by means of first-principles calculations based on density functional theory. The so-obtained structural parameters of the examined phases are in agreement with previous reports. The energy differences between different polymorphs are found to be small, and most of these structures are dynamically stable. The band structures and density of states are computed to analyse the electronic properties and characterise the chemical bonding. The single crystal elastic constants are calculated for all the examined modifications, proving their mechanical stability. These Li2MSiO4 materials are found to present a ductile behaviour upon deformation. The diffusion coefficients of Li ions, calculated at room temperature for all the examined modifications, reveal a poor conductivity for this class of materials. View Full-Text
Keywords: cathode materials; Li ion battery; structural stability; mechanical stability; DFT study; relative stability; electronic structure; transport properties cathode materials; Li ion battery; structural stability; mechanical stability; DFT study; relative stability; electronic structure; transport properties
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Vajeeston, P.; Bianchini, F.; Fjellvåg, H. First-Principles Study of the Structural Stability and Dynamic Properties of Li2MSiO4 (M = Mn, Co, Ni) Polymorphs. Energies 2019, 12, 224.

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