Li+ diffusion in crystalline lithium silicides: influence of intrinsic point defects
Crystalline lithium silicides Li _x Si _y are a group of Zintl-like compounds, of which Li _15 Si _4 is observed crystallizing in Si anodes after complete electrochemical lithiation. Here, Li diffusion in Li _1 Si _1 , Li _12 Si _7 , Li _13 Si _4 and Li _15 Si _4 is extensively studied by means of a...
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| Format: | Article |
| Language: | English |
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IOP Publishing
2025-01-01
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| Series: | JPhys Energy |
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| Online Access: | https://doi.org/10.1088/2515-7655/ada639 |
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| author | Christoph Kirsch Christian Dreßler Daniel Sebastiani |
| author_facet | Christoph Kirsch Christian Dreßler Daniel Sebastiani |
| author_sort | Christoph Kirsch |
| collection | DOAJ |
| description | Crystalline lithium silicides Li _x Si _y are a group of Zintl-like compounds, of which Li _15 Si _4 is observed crystallizing in Si anodes after complete electrochemical lithiation. Here, Li diffusion in Li _1 Si _1 , Li _12 Si _7 , Li _13 Si _4 and Li _15 Si _4 is extensively studied by means of ab initio molecular dynamics simulations and nudged elastic band calculations considering various intrinsic point defects. Li interstitials are identified as the main vehicle of diffusion due to typically low formation and migration energies. They diffuse via an interstitialcy mechanism usually involving 2 or 3 atoms. Moreover, Frenkel defects are found to play a role in Li _12 Si _7 and Li _13 Si _4 only, as their formation energies are relatively high in Li _1 Si _1 and Li _15 Si _4 . All investigated intrinsic defects have an impact on energy barriers of nearby as well as farther diffusion paths. |
| first_indexed | 2025-02-16T21:56:25Z |
| format | Article |
| id | doaj.art-779970b30b9c4a5685ef14918d929a5b |
| institution | Directory Open Access Journal |
| issn | 2515-7655 |
| language | English |
| last_indexed | 2025-02-16T21:56:25Z |
| publishDate | 2025-01-01 |
| publisher | IOP Publishing |
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| series | JPhys Energy |
| spelling | doaj.art-779970b30b9c4a5685ef14918d929a5b2025-01-16T06:58:36ZengIOP PublishingJPhys Energy2515-76552025-01-017202500310.1088/2515-7655/ada639Li+ diffusion in crystalline lithium silicides: influence of intrinsic point defectsChristoph Kirsch0https://orcid.org/0000-0002-4244-8888Christian Dreßler1Daniel Sebastiani2https://orcid.org/0000-0003-2240-3938Martin-Luther-University Halle-Wittenberg , Institute of Chemistry, Theoretical Chemistry, Von-Danckelmann-Platz 4, 06120 Halle (Saale), GermanyIlmenau University of Technology , Theoretical Solid State Physics, Weimarer Straße 32, 98693 Ilmenau, GermanyMartin-Luther-University Halle-Wittenberg , Institute of Chemistry, Theoretical Chemistry, Von-Danckelmann-Platz 4, 06120 Halle (Saale), GermanyCrystalline lithium silicides Li _x Si _y are a group of Zintl-like compounds, of which Li _15 Si _4 is observed crystallizing in Si anodes after complete electrochemical lithiation. Here, Li diffusion in Li _1 Si _1 , Li _12 Si _7 , Li _13 Si _4 and Li _15 Si _4 is extensively studied by means of ab initio molecular dynamics simulations and nudged elastic band calculations considering various intrinsic point defects. Li interstitials are identified as the main vehicle of diffusion due to typically low formation and migration energies. They diffuse via an interstitialcy mechanism usually involving 2 or 3 atoms. Moreover, Frenkel defects are found to play a role in Li _12 Si _7 and Li _13 Si _4 only, as their formation energies are relatively high in Li _1 Si _1 and Li _15 Si _4 . All investigated intrinsic defects have an impact on energy barriers of nearby as well as farther diffusion paths.https://doi.org/10.1088/2515-7655/ada639first principles molecular dynamics simulationslithium diffusionlithium–ion batteriessilicon anodesintrinsic defects |
| spellingShingle | Christoph Kirsch Christian Dreßler Daniel Sebastiani Li+ diffusion in crystalline lithium silicides: influence of intrinsic point defects JPhys Energy first principles molecular dynamics simulations lithium diffusion lithium–ion batteries silicon anodes intrinsic defects |
| title | Li+ diffusion in crystalline lithium silicides: influence of intrinsic point defects |
| title_full | Li+ diffusion in crystalline lithium silicides: influence of intrinsic point defects |
| title_fullStr | Li+ diffusion in crystalline lithium silicides: influence of intrinsic point defects |
| title_full_unstemmed | Li+ diffusion in crystalline lithium silicides: influence of intrinsic point defects |
| title_short | Li+ diffusion in crystalline lithium silicides: influence of intrinsic point defects |
| title_sort | li diffusion in crystalline lithium silicides influence of intrinsic point defects |
| topic | first principles molecular dynamics simulations lithium diffusion lithium–ion batteries silicon anodes intrinsic defects |
| url | https://doi.org/10.1088/2515-7655/ada639 |
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