Predicting Room‐Temperature Conductivity of Na‐Ion Super Ionic Conductors with the Minimal Number of Easily‐Accessible Descriptors
Given the vast compositional possibilities NanMmMm′′Si3−p−aPpAsaO12, Na‐ion superionic conductors are attractive but complicated for designing materials with enhanced room‐temperature Na‐ion conductivity σNa,300 K. An explicit regression model for σNa,300 K with easily‐accessible descriptors is prop...
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Wiley-VCH
2024-12-01
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| Series: | Advanced Energy & Sustainability Research |
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| Online Access: | https://doi.org/10.1002/aesr.202400158 |
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| author | Seong‐Hoon Jang Randy Jalem Yoshitaka Tateyama |
| author_facet | Seong‐Hoon Jang Randy Jalem Yoshitaka Tateyama |
| author_sort | Seong‐Hoon Jang |
| collection | DOAJ |
| description | Given the vast compositional possibilities NanMmMm′′Si3−p−aPpAsaO12, Na‐ion superionic conductors are attractive but complicated for designing materials with enhanced room‐temperature Na‐ion conductivity σNa,300 K. An explicit regression model for σNa,300 K with easily‐accessible descriptors is proposed by exploiting density functional theory molecular dynamics (DFT‐MD). Initially, it is demonstrated that two primary descriptors, the bottleneck width along Na‐ion diffusion paths d1 and the average Na–Na distance ⟨dNa−Na⟩, modulate room‐temperature Na‐ion self‐diffusion coefficient DNa,300 K. Then, two secondary easily‐accessible descriptors are introduced: Na‐ion content n, which influences d1, ⟨dNa−Na⟩, and Na‐ion density ρNa; and the average ionic radius ⟨rM⟩ of metal ions, which impacts d1 and ⟨dNa−Na⟩. These secondary descriptors enable the development of a regression model for σNa,300 K with n and ⟨rM⟩ only. Subsequently, this model identifies a promising yet unexplored stable composition, Na2.75Zr1.75Nb0.25Si2PO12, which, upon DFT‐MD calculations, indeed exhibits σNa,300 K>10−3 S cm−1. Furthermore, the adjusted version effectively fits 140 experimental values with R2=0.718. |
| format | Article |
| id | doaj-art-095b8cbdfa5f4d6e9b61fc1abc73f94d |
| institution | Kabale University |
| issn | 2699-9412 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Wiley-VCH |
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| series | Advanced Energy & Sustainability Research |
| spelling | doaj-art-095b8cbdfa5f4d6e9b61fc1abc73f94d2024-12-09T11:24:50ZengWiley-VCHAdvanced Energy & Sustainability Research2699-94122024-12-01512n/an/a10.1002/aesr.202400158Predicting Room‐Temperature Conductivity of Na‐Ion Super Ionic Conductors with the Minimal Number of Easily‐Accessible DescriptorsSeong‐Hoon Jang0Randy Jalem1Yoshitaka Tateyama2Institute for Materials Research Tohoku University 2‐1‐1 Katahira Aoba‐ku Sendai 980‐8577 JapanResearch Center for Energy and Environmental Materials (GREEN) National Institute for Materials Science (NIMS) 1‐1 Namiki Tsukuba Ibaraki 305‐0044 JapanResearch Center for Energy and Environmental Materials (GREEN) National Institute for Materials Science (NIMS) 1‐1 Namiki Tsukuba Ibaraki 305‐0044 JapanGiven the vast compositional possibilities NanMmMm′′Si3−p−aPpAsaO12, Na‐ion superionic conductors are attractive but complicated for designing materials with enhanced room‐temperature Na‐ion conductivity σNa,300 K. An explicit regression model for σNa,300 K with easily‐accessible descriptors is proposed by exploiting density functional theory molecular dynamics (DFT‐MD). Initially, it is demonstrated that two primary descriptors, the bottleneck width along Na‐ion diffusion paths d1 and the average Na–Na distance ⟨dNa−Na⟩, modulate room‐temperature Na‐ion self‐diffusion coefficient DNa,300 K. Then, two secondary easily‐accessible descriptors are introduced: Na‐ion content n, which influences d1, ⟨dNa−Na⟩, and Na‐ion density ρNa; and the average ionic radius ⟨rM⟩ of metal ions, which impacts d1 and ⟨dNa−Na⟩. These secondary descriptors enable the development of a regression model for σNa,300 K with n and ⟨rM⟩ only. Subsequently, this model identifies a promising yet unexplored stable composition, Na2.75Zr1.75Nb0.25Si2PO12, which, upon DFT‐MD calculations, indeed exhibits σNa,300 K>10−3 S cm−1. Furthermore, the adjusted version effectively fits 140 experimental values with R2=0.718.https://doi.org/10.1002/aesr.202400158beta regression modelingmaterials designmaterials informaticssolid electrolytes |
| spellingShingle | Seong‐Hoon Jang Randy Jalem Yoshitaka Tateyama Predicting Room‐Temperature Conductivity of Na‐Ion Super Ionic Conductors with the Minimal Number of Easily‐Accessible Descriptors Advanced Energy & Sustainability Research beta regression modeling materials design materials informatics solid electrolytes |
| title | Predicting Room‐Temperature Conductivity of Na‐Ion Super Ionic Conductors with the Minimal Number of Easily‐Accessible Descriptors |
| title_full | Predicting Room‐Temperature Conductivity of Na‐Ion Super Ionic Conductors with the Minimal Number of Easily‐Accessible Descriptors |
| title_fullStr | Predicting Room‐Temperature Conductivity of Na‐Ion Super Ionic Conductors with the Minimal Number of Easily‐Accessible Descriptors |
| title_full_unstemmed | Predicting Room‐Temperature Conductivity of Na‐Ion Super Ionic Conductors with the Minimal Number of Easily‐Accessible Descriptors |
| title_short | Predicting Room‐Temperature Conductivity of Na‐Ion Super Ionic Conductors with the Minimal Number of Easily‐Accessible Descriptors |
| title_sort | predicting room temperature conductivity of na ion super ionic conductors with the minimal number of easily accessible descriptors |
| topic | beta regression modeling materials design materials informatics solid electrolytes |
| url | https://doi.org/10.1002/aesr.202400158 |
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