Comparative study of nudged elastic band and molecular dynamics methods for diffusion kinetics in solid-state electrolytes

doi:10.1088/1674-1056/ad5d9a

中国物理B ›› 2024, Vol. 33 ›› Issue (8): 86601-086601.doi: 10.1088/1674-1056/ad5d9a

Comparative study of nudged elastic band and molecular dynamics methods for diffusion kinetics in solid-state electrolytes

Aming Lin(林啊鸣)^1,2, Jing Shi(石晶)³, Su-Huai Wei(魏苏淮)^4,†, and Yi-Yang Sun(孙宜阳)^1,2,‡

1 State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 201899, China;
2 Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China;
3 Department of Physics, Jiangxi Normal University, Nanchang 330022, China;
4 Eastern Institute of Technology, Ningbo 315200, China

收稿日期:2024-06-20 修回日期:2024-06-20 出版日期:2024-08-15 发布日期:2024-07-23
通讯作者: Su-Huai Wei, Yi-Yang Sun E-mail:suhuaiwei@eitech.edu.cn;yysun@mail.sic.ac.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12164019, 11991060, 12088101, and U1930402) and the Natural Science Foundation of Jiangxi Province of China (Grant No. 20212BAB201017).

Comparative study of nudged elastic band and molecular dynamics methods for diffusion kinetics in solid-state electrolytes

Aming Lin(林啊鸣)^1,2, Jing Shi(石晶)³, Su-Huai Wei(魏苏淮)^4,†, and Yi-Yang Sun(孙宜阳)^1,2,‡

1 State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 201899, China;
2 Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China;
3 Department of Physics, Jiangxi Normal University, Nanchang 330022, China;
4 Eastern Institute of Technology, Ningbo 315200, China

Received:2024-06-20 Revised:2024-06-20 Online:2024-08-15 Published:2024-07-23
Contact: Su-Huai Wei, Yi-Yang Sun E-mail:suhuaiwei@eitech.edu.cn;yysun@mail.sic.ac.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12164019, 11991060, 12088101, and U1930402) and the Natural Science Foundation of Jiangxi Province of China (Grant No. 20212BAB201017).

摘要/Abstract

摘要： Considerable efforts are being made to transition current lithium-ion and sodium-ion batteries towards the use of solid-state electrolytes. Computational methods, specifically nudged elastic band (NEB) and molecular dynamics (MD) methods, provide powerful tools for the design of solid-state electrolytes. The MD method is usually the choice for studying the materials involving complex multiple diffusion paths or having disordered structures. However, it relies on simulations at temperatures much higher than working temperature. This paper studies the reliability of the MD method using the system of Na diffusion in MgO as a benchmark. We carefully study the convergence behavior of the MD method and demonstrate that total effective simulation time of 12 ns can converge the calculated diffusion barrier to about 0.01 eV. The calculated diffusion barrier is 0.31 eV from both methods. The diffusion coefficients at room temperature are $4.3\times 10^{-9}$ cm$^2\cdot$s$^{-1}$ and $2.2\times 10^{-9}$ cm$^2\cdot$s$^{-1}$, respectively, from the NEB and MD methods. Our results justify the reliability of the MD method, even though high temperature simulations have to be employed to overcome the limitation on simulation time.

关键词: nudged elastic band method, molecular dynamics, solid electrolyte, ion transport, density functional theory

Abstract: Considerable efforts are being made to transition current lithium-ion and sodium-ion batteries towards the use of solid-state electrolytes. Computational methods, specifically nudged elastic band (NEB) and molecular dynamics (MD) methods, provide powerful tools for the design of solid-state electrolytes. The MD method is usually the choice for studying the materials involving complex multiple diffusion paths or having disordered structures. However, it relies on simulations at temperatures much higher than working temperature. This paper studies the reliability of the MD method using the system of Na diffusion in MgO as a benchmark. We carefully study the convergence behavior of the MD method and demonstrate that total effective simulation time of 12 ns can converge the calculated diffusion barrier to about 0.01 eV. The calculated diffusion barrier is 0.31 eV from both methods. The diffusion coefficients at room temperature are $4.3\times 10^{-9}$ cm$^2\cdot$s$^{-1}$ and $2.2\times 10^{-9}$ cm$^2\cdot$s$^{-1}$, respectively, from the NEB and MD methods. Our results justify the reliability of the MD method, even though high temperature simulations have to be employed to overcome the limitation on simulation time.

Key words: nudged elastic band method, molecular dynamics, solid electrolyte, ion transport, density functional theory

中图分类号: (Diffusion of impurities ?)

66.30.J-

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

Aming Lin(林啊鸣), Jing Shi(石晶), Su-Huai Wei(魏苏淮), and Yi-Yang Sun(孙宜阳). Comparative study of nudged elastic band and molecular dynamics methods for diffusion kinetics in solid-state electrolytes[J]. 中国物理B, 2024, 33(8): 86601-086601.

参考文献

[1] Zhao Y, et al. 2023 Nat. Rev. Mater. 8 623
[2] Yang C, et al. 2021 Adv. Energy Mater. 11 2000974
[3] Tarascon J M and Armand M 2001 Nature 414 359
[4] Chao D, et al. 2020 Sci. Adv. 6 eaba4098
[5] Wu F, Maier J and Yu Y 2020 Chem. Soc. Rev. 49 1569
[6] Zhang Z, et al. 2018 Energy Environ. Sci. 11 1945
[7] Janek J and Zeier W G 2016 Nat. Energy 1 16141
[8] Zhu Z, et al. 2021 Adv. Energy Mater. 11 2003196
[9] Oh K and Kang K 2020 Angew. Chem. Int. Ed. 59 18457
[10] Zhang Z, et al. 2019 J. Am. Chem. Soc. 141 19360
[11] Gupta M K, et al. 2021 Energy Environ. Sci. 14 6554
[12] Poletayev A D, et al. 2022 Nat. Mater. 21 1066
[13] Zhang Z and Nazar L F 2022 Nat. Rev. Mater. 7 389
[14] He X, Zhu Y and Mo Y 2017 Nat. Commun. 8 15893
[15] Heo T W, et al. 2021 npj Comput. Mater. 7 214
[16] Baktash A, et al. 2020 npj Comput. Mater. 6 162
[17] Strauss F, et al. 2021 Sci. Rep. 11 14073
[18] Golov A and Carrasco J 2022 npj Comput. Mater. 8 187
[19] Wang Z and Shao G 2017 J. Mater. Chem. A 5 21846
[20] Winter G and Gómez-Bombarelli R 2023 J. Phys.: Energy 5 024004
[21] Mishin Y 2005 Diffusion Processes in Advanced Technological Materials, edited by Gupta D (Springer Berlin Heidelberg, Berlin, Heidelberg, 2005), pp. 113
[22] Voter A F and Doll J D 1984 J. Chem. Phys. 80 5832
[23] Rong Z, et al. 2016 J. Chem. Phys. 145 074112
[24] Henkelman G and Jósson H 2000 J. Chem. Phys. 113 9978
[25] Yang J H, et al. 2015 Phys. Rev. B 91 075202
[26] Wang Y, et al. 2014 Chem. Mater. 26 5613
[27] Jalem R, et al. 2013 Chem. Mater. 25 425
[28] de Klerk N J J, van der Maas E and Wagemaker M 2018 ACS Appl. Energy Mater. 1 3230
[29] Wang Y, et al. 2015 Nat. Mater. 14 1026
[30] Varley J B, et al. 2016 ACS Energy Lett. 2 250
[31] Deng Z, et al. 2016 Chem. Mater. 29 281
[32] Chang D, et al. 2018 Chem. Mater. 30 8764
[33] He X, et al. 2018 npj Comput. Mater. 4 18
[34] Xu Z, et al. 2023 npj Comput. Mater. 9 105
[35] Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[36] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[37] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[38] Mehrer H 2007 Diffusion in solids: fundamentals, methods, materials, diffusion-controlled processes (Springer Science & Business Media, 2007), Vol. 155
[39] Wert C and Zener C 1949 Phys. Rev. 76 1169
[40] Vineyard G H 1957 J. Phys. Chem. Solids 3 121
[41] Nosé S 2006 Mol. Phys. 52 255
[42] Wu X, et al. 2022 Phys. Rev. B 105 195206
[43] Jinnouchi R, et al. 2019 Phys. Rev. Lett. 122 225701
[44] Jinnouchi R, et al. 2020 J. Chem. Phys. 152 234102
[45] Jinnouchi R, Karsai F and Kresse G 2019 Phys. Rev. B 100 014105
[46] Shi J, et al. 2023 J. Mater. Chem. A 11 14819
[47] Smith D K and Leider H R 1968 J. Appl. Crystallogr. 1 246

Comparative study of nudged elastic band and molecular dynamics methods for diffusion kinetics in solid-state electrolytes

Comparative study of nudged elastic band and molecular dynamics methods for diffusion kinetics in solid-state electrolytes

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