Flexible doorway controlled Na + ion diffusion in NaPSO glassy electrolytes from machine-learning force field simulations

Luo, Kun; Zhou, Rui; Martin, Steve W.; An, Qi

doi:10.1039/D4TA05071A

Title: Flexible doorway controlled Na ⁺ ion diffusion in NaPSO glassy electrolytes from machine-learning force field simulations

Journal Article · 09 December 2024 · Journal of Materials Chemistry. A

DOI: https://doi.org/10.1039/D4TA05071A · OSTI ID:2475853

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Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011, USA

Oxygen doping reduces free volume yet paradoxically enhances amorphous framework flexibility, facilitating Na ⁺ ion diffusion. This balance leads to an initial increase, then a decline, observed in conductivity of NaPSO electrolytes.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: EE0008852

OSTI ID:: 2475853

Journal Information:: Journal of Materials Chemistry. A, Journal Name: Journal of Materials Chemistry. A Journal Issue: 48 Vol. 12; ISSN JMCAET; ISSN 2050-7488

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

References (38)

Mechanism of Lithium Metal Penetration through Inorganic Solid Electrolytes Porz, Lukas; Swamy, Tushar; Sheldon, Brian W. Advanced Energy Materials, Vol. 7, Issue 20 https://doi.org/10.1002/aenm.201701003	journal	July 2017
Tailored Organic Electrode Material Compatible with Sulfide Electrolyte for Stable All-Solid-State Sodium Batteries Chi, Xiaowei; Liang, Yanliang; Hao, Fang Angewandte Chemie International Edition, Vol. 57, Issue 10 https://doi.org/10.1002/anie.201712895	journal	February 2018
Influence of Carbon Coating on Beta-Alumina Membrane for Sodium-Nickel Chloride Battery: Influence of Carbon Coating on Beta-Alumina Membrane Kim, Seon-Min; Lee, Sang-Min; Jung, Keeyoung Bulletin of the Korean Chemical Society, Vol. 36, Issue 12 https://doi.org/10.1002/bkcs.10584	journal	November 2015
PACKMOL: A package for building initial configurations for molecular dynamics simulations Martínez, L.; Andrade, R.; Birgin, E. G. Journal of Computational Chemistry, Vol. 30, Issue 13 https://doi.org/10.1002/jcc.21224	journal	October 2009
DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics Wang, Han; Zhang, Linfeng; Han, Jiequn Computer Physics Communications, Vol. 228 https://doi.org/10.1016/j.cpc.2018.03.016	journal	July 2018
DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models Zhang, Yuzhi; Wang, Haidi; Chen, Weijie Computer Physics Communications https://doi.org/10.1016/j.cpc.2020.107206	journal	February 2020
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
Glass formation and structural analysis of Na4P2S7-xOx, 0 ≤ x ≤ 7 sodium oxy-thiophosphate glasses Kmiec, Steven; Joyce, Adriana; Martin, Steve W. Journal of Non-Crystalline Solids, Vol. 498 https://doi.org/10.1016/j.jnoncrysol.2018.06.007	journal	October 2018
Investigations of the structure of Na2S + P2S5 glassy electrolytes and its impact on Na+ ionic conductivity through ab initio molecular dynamics Dive, A.; Zhang, Ye; Yao, Yan Solid State Ionics, Vol. 338 https://doi.org/10.1016/j.ssi.2019.05.014	journal	October 2019
Interpretation of the Na⁺ Ionic Conductivity in Na₄P₂S_7–xO_x Mixed Oxy-Sulfide Glasses: Effects of Oxygen Doping Kmiec, Steven; Olson, Madison; Kenney, Matthew Chemistry of Materials, Vol. 34, Issue 21 https://doi.org/10.1021/acs.chemmater.2c01934	journal	October 2022
Probing Solid–Solid Interfacial Reactions in All-Solid-State Sodium-Ion Batteries with First-Principles Calculations Tang, Hanmei; Deng, Zhi; Lin, Zhuonan Chemistry of Materials, Vol. 30, Issue 1 https://doi.org/10.1021/acs.chemmater.7b04096	journal	December 2017
Before Li Ion Batteries Winter, Martin; Barnett, Brian; Xu, Kang Chemical Reviews, Vol. 118, Issue 23 https://doi.org/10.1021/acs.chemrev.8b00422	journal	November 2018
Molecular Dynamics Modeling of the Structure and Na ⁺ -Ion Transport in Na ₂ S + SiS ₂ Glassy Electrolytes Dive, A.; Benmore, C.; Wilding, M. The Journal of Physical Chemistry B, Vol. 122, Issue 30 https://doi.org/10.1021/acs.jpcb.8b04353	journal	June 2018
Pressure-Induced Stability of Methane Hydrate from Machine Learning Force Field Simulations Luo, Kun; Shen, Yidi; Li, Jun The Journal of Physical Chemistry C, Vol. 127, Issue 15 https://doi.org/10.1021/acs.jpcc.2c09121	journal	April 2023
Investigations into Reactions between Sodium Metal and Na ₃ PS _{4– x} O _x Solid-State Electrolytes: Enhanced Stability of the Na ₃ PS ₃ O Solid-State Electrolyte Lazar, Michael; Kmiec, Steven; Joyce, Adriana ACS Applied Energy Materials, Vol. 3, Issue 12 https://doi.org/10.1021/acsaem.0c00914	journal	December 2020
Insights into Lithium Sulfide Glass Electrolyte Structures and Ionic Conductivity via Machine Learning Force Field Simulations Zhou, Rui; Luo, Kun; Martin, Steve W. ACS Applied Materials & Interfaces, Vol. 16, Issue 15 https://doi.org/10.1021/acsami.4c00618	journal	April 2024
Interfacial Reactivity Benchmarking of the Sodium Ion Conductors Na ₃ PS ₄ and Sodium β-Alumina for Protected Sodium Metal Anodes and Sodium All-Solid-State Batteries Wenzel, Sebastian; Leichtweiss, Thomas; Weber, Dominik A. ACS Applied Materials & Interfaces, Vol. 8, Issue 41 https://doi.org/10.1021/acsami.6b10119	journal	October 2016
New Insights into the Interphase between the Na Metal Anode and Sulfide Solid-State Electrolytes: A Joint Experimental and Computational Study Wu, Erik A.; Kompella, Christopher S.; Zhu, Zhuoying ACS Applied Materials & Interfaces, Vol. 10, Issue 12 https://doi.org/10.1021/acsami.7b19037	journal	March 2018
Rechargeable Sodium All-Solid-State Battery Zhou, Weidong; Li, Yutao; Xin, Sen ACS Central Science, Vol. 3, Issue 1 https://doi.org/10.1021/acscentsci.6b00321	journal	January 2017
Research Development on Sodium-Ion Batteries Yabuuchi, Naoaki; Kubota, Kei; Dahbi, Mouad Chemical Reviews, Vol. 114, Issue 23 https://doi.org/10.1021/cr500192f	journal	October 2014
Impact of the Local Environment on Li Ion Transport in Inorganic Components of Solid Electrolyte Interphases Hu, Taiping; Tian, Jianxin; Dai, Fuzhi Journal of the American Chemical Society, Vol. 145, Issue 2 https://doi.org/10.1021/jacs.2c11521	journal	December 2022
Anomalous Ionic Conductivity Increase in Li ₂ S + GeS ₂ + GeO ₂ Glasses Kim, Youngsik; Saienga, Jason; Martin, Steve W. The Journal of Physical Chemistry B, Vol. 110, Issue 33 https://doi.org/10.1021/jp060670c	journal	August 2006
Promise and reality of post-lithium-ion batteries with high energy densities Choi, Jang Wook; Aurbach, Doron Nature Reviews Materials, Vol. 1, Issue 4 https://doi.org/10.1038/natrevmats.2016.13	journal	March 2016
A reflection on lithium-ion battery cathode chemistry Manthiram, Arumugam Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-15355-0	journal	March 2020
A stable cathode-solid electrolyte composite for high-voltage, long-cycle-life solid-state sodium-ion batteries Wu, Erik A.; Banerjee, Swastika; Tang, Hanmei Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-21488-7	journal	February 2021
An electrochemically stable homogeneous glassy electrolyte formed at room temperature for all-solid-state sodium batteries Chi, Xiaowei; Zhang, Ye; Hao, Fang Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-30517-y	journal	May 2022
Evaluation of mechanical properties of Na ₂ S–P ₂ S ₅ sulfide glass electrolytes Nose, Masashi; Kato, Atsutaka; Sakuda, Atsushi Journal of Materials Chemistry A, Vol. 3, Issue 44 https://doi.org/10.1039/C5TA05590C	journal	January 2015
Compatibility issues between electrodes and electrolytes in solid-state batteries Tian, Yaosen; Shi, Tan; Richards, William D. Energy & Environmental Science, Vol. 10, Issue 5 https://doi.org/10.1039/C7EE00534B	journal	January 2017
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Deep potential generation scheme and simulation protocol for the Li ₁₀ GeP ₂ S ₁₂ -type superionic conductors Huang, Jianxing; Zhang, Linfeng; Wang, Han The Journal of Chemical Physics, Vol. 154, Issue 9 https://doi.org/10.1063/5.0041849	journal	March 2021
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
Deep potentials for materials science Wen, Tongqi; Zhang, Linfeng; Wang, Han Materials Futures, Vol. 1, Issue 2 https://doi.org/10.1088/2752-5724/ac681d	journal	May 2022
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Electrical Energy Storage for the Grid: A Battery of Choices Dunn, B.; Kamath, H.; Tarascon, J. -M. Science, Vol. 334, Issue 6058 https://doi.org/10.1126/science.1212741	journal	November 2011
Past, present, and future of lead–acid batteries Lopes, Pietro P.; Stamenkovic, Vojislav R. Science, Vol. 369, Issue 6506 https://doi.org/10.1126/science.abd3352	journal	August 2020
The Development and Future of Lithium Ion Batteries Blomgren, George E. Journal of The Electrochemical Society, Vol. 164, Issue 1 https://doi.org/10.1149/2.0251701jes	journal	December 2016

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Title: Flexible doorway controlled Na ⁺ ion diffusion in NaPSO glassy electrolytes from machine-learning force field simulations