Predicting room-temperature conductivity of Na-ion super ionic conductors with the minimal number of easily-accessible descriptors
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | , , |
|---|---|
| Format: | Preprint |
| Publié: |
2024
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866911823842770944 |
|---|---|
| author | Jang, Seong-Hoon Jalem, Randy Tateyama, Yoshitaka |
| author_facet | Jang, Seong-Hoon Jalem, Randy Tateyama, Yoshitaka |
| contents | Given the vast compositional possibilities Na$_nM_mM_{m'}$Si$_{3-p-a}$P$_p$As$_a$O$_{12}$, Na-ion superionic conductors (NASICON) are attractive but complicate for designing materials with enhanced room-temperature Na-ion conductivity $σ_{\rm Na,300K}$. We propose an explicit regression model for $σ_{\rm Na,300K}$ with easily-accessible descriptors, by exploiting density functional theory molecular dynamics (DFT-MD). Initially, we demonstrate that two primary descriptors, the bottleneck width along Na-ion diffusion paths $d_1$ and the average Na-Na distance $\langle d_{\rm Na-Na} \rangle$, modulate room-temperature Na-ion self-diffusion coefficient $D_{\rm Na,300K}$. Then, we introduce two secondary easily-accessible descriptors: Na-ion content n, which influences $d_1$, $\langle d_{\rm Na-Na} \rangle$, and Na-ion density $ρ_{\rm Na}$; and the average ionic radius $\langle r_M \rangle$ of metal ions, which impacts $d_1$ and $\langle d_{\rm Na-Na} \rangle$. These secondary descriptors enable the development of a regression model for $σ_{\rm Na,300K}$ with $n$ and $\langle r_M \rangle$ only. Subsequently, this model identifies a promising yet unexplored stable composition, Na$_{2.75}$Zr$_{1.75}$Nb$_{0.25}$Si$_2$PO$_{12}$, which, upon DFT-MD calculations, indeed exhibits $σ_{\rm Na,300K} > 10^{^3}$ S$\cdot$cm$^{-1}$. Furthermore, the adjusted version effectively fits $140$ experimental values with $R^2=0.718$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2404_01627 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Predicting room-temperature conductivity of Na-ion super ionic conductors with the minimal number of easily-accessible descriptors Jang, Seong-Hoon Jalem, Randy Tateyama, Yoshitaka Materials Science Computational Physics Given the vast compositional possibilities Na$_nM_mM_{m'}$Si$_{3-p-a}$P$_p$As$_a$O$_{12}$, Na-ion superionic conductors (NASICON) are attractive but complicate for designing materials with enhanced room-temperature Na-ion conductivity $σ_{\rm Na,300K}$. We propose an explicit regression model for $σ_{\rm Na,300K}$ with easily-accessible descriptors, by exploiting density functional theory molecular dynamics (DFT-MD). Initially, we demonstrate that two primary descriptors, the bottleneck width along Na-ion diffusion paths $d_1$ and the average Na-Na distance $\langle d_{\rm Na-Na} \rangle$, modulate room-temperature Na-ion self-diffusion coefficient $D_{\rm Na,300K}$. Then, we introduce two secondary easily-accessible descriptors: Na-ion content n, which influences $d_1$, $\langle d_{\rm Na-Na} \rangle$, and Na-ion density $ρ_{\rm Na}$; and the average ionic radius $\langle r_M \rangle$ of metal ions, which impacts $d_1$ and $\langle d_{\rm Na-Na} \rangle$. These secondary descriptors enable the development of a regression model for $σ_{\rm Na,300K}$ with $n$ and $\langle r_M \rangle$ only. Subsequently, this model identifies a promising yet unexplored stable composition, Na$_{2.75}$Zr$_{1.75}$Nb$_{0.25}$Si$_2$PO$_{12}$, which, upon DFT-MD calculations, indeed exhibits $σ_{\rm Na,300K} > 10^{^3}$ S$\cdot$cm$^{-1}$. Furthermore, the adjusted version effectively fits $140$ experimental values with $R^2=0.718$. |
| title | Predicting room-temperature conductivity of Na-ion super ionic conductors with the minimal number of easily-accessible descriptors |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2404.01627 |