Paradigms of frustration in superionic solid electrolytes
Abstract
Superionic solid electrolytes have widespread use in energy devices, but the fundamental motivations for fast ion conduction are often elusive. In this Perspective, we draw upon atomistic simulations of a wide range of superionic conductors to illustrate some ways frustration can lower diffusion cation barriers in solids. Based on our studies of halides, oxides, sulfides and hydroborates and a survey of published reports, we classify three types of frustration that create competition between different local atomic preferences, thereby flattening the diffusive energy landscape. These include chemical frustration, which derives from competing factors in the anion–cation interaction; structural frustration, which arises from lattice arrangements that induce site distortion or prevent cation ordering; and dynamical frustration, which is associated with temporary fluctuations in the energy landscape due to anion reorientation or cation reconfiguration. For each class of frustration, we provide detailed simulation analyses of various materials to show how ion mobility is facilitated, resulting in stabilizing factors that are both entropic and enthalpic in origin. We propose the use of these categories as a general construct for classifying frustration in superionic conductors and discuss implications for future development of suitable descriptors and improvement strategies.
- Authors:
-
[1];
[2]
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- San Francisco State Univ., CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program; National Science Foundation (NSF); University of Texas, Austin; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office
- OSTI Identifier:
- 1860820
- Report Number(s):
- LLNL-JRNL-827902
Journal ID: ISSN 1364-503X; 1043063
- Grant/Contract Number:
- AC52-07NA27344; DMR-1710630; AC02-06CH11357; DMR180033
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Philosophical Transactions of the Royal Society. A, Mathematical, Physical and Engineering Sciences
- Additional Journal Information:
- Journal Volume: 379; Journal Issue: 2211; Journal ID: ISSN 1364-503X
- Publisher:
- The Royal Society Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 25 ENERGY STORAGE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; superionic; ab initio molecular dynamics; solid electrolyte; frustration
Citation Formats
Wood, Brandon C., Varley, Joel B., Kweon, Kyoung E., Shea, Patrick, Hall, Alex T., Grieder, Andrew, Ward, Michael, Aguirre, Vincent P., Rigling, Dylan, Lopez Ventura, Eduardo, Stancill, Chimara, and Adelstein, Nicole. Paradigms of frustration in superionic solid electrolytes. United States: N. p., 2021.
Web. doi:10.1098/rsta.2019.0467.
Wood, Brandon C., Varley, Joel B., Kweon, Kyoung E., Shea, Patrick, Hall, Alex T., Grieder, Andrew, Ward, Michael, Aguirre, Vincent P., Rigling, Dylan, Lopez Ventura, Eduardo, Stancill, Chimara, & Adelstein, Nicole. Paradigms of frustration in superionic solid electrolytes. United States. https://doi.org/10.1098/rsta.2019.0467
Wood, Brandon C., Varley, Joel B., Kweon, Kyoung E., Shea, Patrick, Hall, Alex T., Grieder, Andrew, Ward, Michael, Aguirre, Vincent P., Rigling, Dylan, Lopez Ventura, Eduardo, Stancill, Chimara, and Adelstein, Nicole. Mon .
"Paradigms of frustration in superionic solid electrolytes". United States. https://doi.org/10.1098/rsta.2019.0467. https://www.osti.gov/servlets/purl/1860820.
@article{osti_1860820,
title = {Paradigms of frustration in superionic solid electrolytes},
author = {Wood, Brandon C. and Varley, Joel B. and Kweon, Kyoung E. and Shea, Patrick and Hall, Alex T. and Grieder, Andrew and Ward, Michael and Aguirre, Vincent P. and Rigling, Dylan and Lopez Ventura, Eduardo and Stancill, Chimara and Adelstein, Nicole},
abstractNote = {Superionic solid electrolytes have widespread use in energy devices, but the fundamental motivations for fast ion conduction are often elusive. In this Perspective, we draw upon atomistic simulations of a wide range of superionic conductors to illustrate some ways frustration can lower diffusion cation barriers in solids. Based on our studies of halides, oxides, sulfides and hydroborates and a survey of published reports, we classify three types of frustration that create competition between different local atomic preferences, thereby flattening the diffusive energy landscape. These include chemical frustration, which derives from competing factors in the anion–cation interaction; structural frustration, which arises from lattice arrangements that induce site distortion or prevent cation ordering; and dynamical frustration, which is associated with temporary fluctuations in the energy landscape due to anion reorientation or cation reconfiguration. For each class of frustration, we provide detailed simulation analyses of various materials to show how ion mobility is facilitated, resulting in stabilizing factors that are both entropic and enthalpic in origin. We propose the use of these categories as a general construct for classifying frustration in superionic conductors and discuss implications for future development of suitable descriptors and improvement strategies.},
doi = {10.1098/rsta.2019.0467},
journal = {Philosophical Transactions of the Royal Society. A, Mathematical, Physical and Engineering Sciences},
number = 2211,
volume = 379,
place = {United States},
year = {Mon Oct 11 00:00:00 EDT 2021},
month = {Mon Oct 11 00:00:00 EDT 2021}
}
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