首页|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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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 × 10-9 cm2·s-1 and 2.2 × 10-9 cm2·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.

nudged elastic band methodmolecular dynamicssolid electrolyteion transportdensity func-tional theory

林啊鸣、石晶、魏苏淮、孙宜阳

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State Key Laboratory of High Performance Ceramics and Superfine Microstructure,Shanghai Institute of Ceramics,Chinese Academy of Sciences,Shanghai 201899,China

Center of Materials Science and Optoelectronics Engineering,University of Chinese Academy of Sciences,Beijing 100049,China

Department of Physics,Jiangxi Normal University,Nanchang 330022,China

astern Institute of Technology,Ningbo 315200,China

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National Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNatural Science Foundation of Jiangxi Province of China

121640191199106012088101U193040220212BAB201017

2024

10.1088/1674-1056/ad5d9a

中国物理B(英文版)
中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDEI
影响因子：0.995
ISSN：1674-1056
年,卷(期)：2024.33(8)