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Title: In-situ investigation of pressure effect on structural evolution and conductivity of Na 3SbS 4 superionic conductor

Abstract

Sulfide-based conductors are one class of the most promising solid electrolytes for next-generation of all-solid-state batteries due to their advantages on high ionic conductivity and favorable mechanical properties of easy densification. Besides new material chemistry to be explored, understanding the pressure effect on structure and property is equally important from both fundamental and practical considerations, as pressure is one way to tune the properties of such solid electrolytes. Here we address the pressure-driven structural evolution and conductivity change of Na 3SbS 4 solid electrolyte through the integration of molecular dynamics (MD) simulation and in-situ experiments. Theoretical calculation predicts that no phase transition happens to tetragonal Na 3SbS 4 under 10 GPa isotopically pressure. Synchrotron X-ray diffraction and Raman results confirm that Na 3SbS 4 keeps stable tetragonal structure but shows anisotropic compressibility along different directions. After pressure release, the ionic conductivity of Na 3SbS 4 increases by four folds to 1.6 mS cm -1, which is derived from the dramatic decrease of grain boundary resistance.

Authors:
 [1];  [1];  [2]; ORCiD logo [2];  [3];  [3];  [4];  [5];  [6]
  1. Univ. of Louisville, Louisville, KY (United States)
  2. Oregon State Univ., Corvallis, OR (United States)
  3. Center for High Pressure Science and Technology Advanced Research (HPSTAR), Shanghai (China)
  4. Center for High Pressure Science and Technology Advanced Research (HPSTAR), Beijing (China)
  5. Argonne National Lab. (ANL), Lemont, IL (United States)
  6. Zhejiang Univ., Hangzhou (China)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Scientific User Facilities Division
OSTI Identifier:
1504469
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Power Sources
Additional Journal Information:
Journal Volume: 401; Journal Issue: C; Journal ID: ISSN 0378-7753
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
42 ENGINEERING; Conductivity; Na-ion conductor; Na3SbS4; Pressure effect; Solid-state battery; Structure

Citation Formats

Wang, Hui, Yu, Ming, Wang, Yan, Feng, Zhenxing, Wang, Yingqi, Lü, Xujie, Zhu, Jinlong, Ren, Yang, and Liang, Chengdu. In-situ investigation of pressure effect on structural evolution and conductivity of Na3SbS4 superionic conductor. United States: N. p., 2018. Web. doi:10.1016/j.jpowsour.2018.05.037.
Wang, Hui, Yu, Ming, Wang, Yan, Feng, Zhenxing, Wang, Yingqi, Lü, Xujie, Zhu, Jinlong, Ren, Yang, & Liang, Chengdu. In-situ investigation of pressure effect on structural evolution and conductivity of Na3SbS4 superionic conductor. United States. doi:10.1016/j.jpowsour.2018.05.037.
Wang, Hui, Yu, Ming, Wang, Yan, Feng, Zhenxing, Wang, Yingqi, Lü, Xujie, Zhu, Jinlong, Ren, Yang, and Liang, Chengdu. Wed . "In-situ investigation of pressure effect on structural evolution and conductivity of Na3SbS4 superionic conductor". United States. doi:10.1016/j.jpowsour.2018.05.037. https://www.osti.gov/servlets/purl/1504469.
@article{osti_1504469,
title = {In-situ investigation of pressure effect on structural evolution and conductivity of Na3SbS4 superionic conductor},
author = {Wang, Hui and Yu, Ming and Wang, Yan and Feng, Zhenxing and Wang, Yingqi and Lü, Xujie and Zhu, Jinlong and Ren, Yang and Liang, Chengdu},
abstractNote = {Sulfide-based conductors are one class of the most promising solid electrolytes for next-generation of all-solid-state batteries due to their advantages on high ionic conductivity and favorable mechanical properties of easy densification. Besides new material chemistry to be explored, understanding the pressure effect on structure and property is equally important from both fundamental and practical considerations, as pressure is one way to tune the properties of such solid electrolytes. Here we address the pressure-driven structural evolution and conductivity change of Na3SbS4 solid electrolyte through the integration of molecular dynamics (MD) simulation and in-situ experiments. Theoretical calculation predicts that no phase transition happens to tetragonal Na3SbS4 under 10 GPa isotopically pressure. Synchrotron X-ray diffraction and Raman results confirm that Na3SbS4 keeps stable tetragonal structure but shows anisotropic compressibility along different directions. After pressure release, the ionic conductivity of Na3SbS4 increases by four folds to 1.6 mS cm-1, which is derived from the dramatic decrease of grain boundary resistance.},
doi = {10.1016/j.jpowsour.2018.05.037},
journal = {Journal of Power Sources},
number = C,
volume = 401,
place = {United States},
year = {2018},
month = {9}
}

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