First-Principles Study of the Structural Stability and Dynamic Properties of Li2MSiO4 (M = Mn, Co, Ni) Polymorphs
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...
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| Format: | Article |
| Language: | English |
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MDPI AG
2019-01-01
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| Series: | Energies |
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| Online Access: | http://www.mdpi.com/1996-1073/12/2/224 |
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| author | Ponniah Vajeeston Federico Bianchini Helmer Fjellvåg |
| author_facet | Ponniah Vajeeston Federico Bianchini Helmer Fjellvåg |
| author_sort | Ponniah Vajeeston |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-11T13:37:06Z |
| format | Article |
| id | doaj.art-f5cc12b2b372461bb177ac95807f547f |
| institution | Directory Open Access Journal |
| issn | 1996-1073 |
| language | English |
| last_indexed | 2024-04-11T13:37:06Z |
| publishDate | 2019-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Energies |
| spelling | doaj.art-f5cc12b2b372461bb177ac95807f547f2022-12-22T04:21:26ZengMDPI AGEnergies1996-10732019-01-0112222410.3390/en12020224en12020224First-Principles Study of the Structural Stability and Dynamic Properties of Li2MSiO4 (M = Mn, Co, Ni) PolymorphsPonniah Vajeeston0Federico Bianchini1Helmer Fjellvåg2Center for Materials Sciences and Nanotechnology, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, NorwayCenter for Materials Sciences and Nanotechnology, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, NorwayCenter for Materials Sciences and Nanotechnology, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, NorwayIn 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.http://www.mdpi.com/1996-1073/12/2/224cathode materialsLi ion batterystructural stabilitymechanical stabilityDFT studyrelative stabilityelectronic structuretransport properties |
| spellingShingle | Ponniah Vajeeston Federico Bianchini Helmer Fjellvåg First-Principles Study of the Structural Stability and Dynamic Properties of Li2MSiO4 (M = Mn, Co, Ni) Polymorphs Energies cathode materials Li ion battery structural stability mechanical stability DFT study relative stability electronic structure transport properties |
| title | First-Principles Study of the Structural Stability and Dynamic Properties of Li2MSiO4 (M = Mn, Co, Ni) Polymorphs |
| title_full | First-Principles Study of the Structural Stability and Dynamic Properties of Li2MSiO4 (M = Mn, Co, Ni) Polymorphs |
| title_fullStr | First-Principles Study of the Structural Stability and Dynamic Properties of Li2MSiO4 (M = Mn, Co, Ni) Polymorphs |
| title_full_unstemmed | First-Principles Study of the Structural Stability and Dynamic Properties of Li2MSiO4 (M = Mn, Co, Ni) Polymorphs |
| title_short | First-Principles Study of the Structural Stability and Dynamic Properties of Li2MSiO4 (M = Mn, Co, Ni) Polymorphs |
| title_sort | first principles study of the structural stability and dynamic properties of li2msio4 m mn co ni polymorphs |
| topic | cathode materials Li ion battery structural stability mechanical stability DFT study relative stability electronic structure transport properties |
| url | http://www.mdpi.com/1996-1073/12/2/224 |
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