Investigating thermodynamic and kinetic properties of ionic conductors via Monte Carlo simulation

doi:10.19799/j.cnki.2095-4239.2022.0050

Abstract

Abstract:

Monte Carlo (MC) simulation, on the basis of probability and statistics theory, was proposed by Von Neumann et al. in 1940s. As an important numerical method, MC simulation has been used to investigate thermodynamic and kinetic properties of ionic conductors. However, there exists a large improvable space for the MC simulation in the calculation accuracy, simulation efficiency and simulation process automation. In this work, through systematic analysis of the Hamiltonian model in MC simulation (For example, based on bond-valence theory or cluster expansion, the configuration energy is given by fitting the neighbors interaction parameters that can always be obtained by first principles calculations of representative small supercells) and the evolution model (For example, configuration evolution based on the assumption of single-ion jump mode) of material structure, a set of MC simulation paradigms for analyzing the ion transport and phase transition characteristics of ionic conductors are extracted, and the corresponding semi-automatic simulation codes are given which can be used for predicting the respective dependences of the ionic conductivity and the occupancy of the migrated ions in the garnet-structured ionic conductor with the lithium ion concentration. To expand the application of MC simulation in the research of ionic conductor, we further analyze its applications in the typical thermodynamic and kinetic properties calculations of electrochemical energy storage materials which includes anode and cathode materials, electrolytes and the related interfaces, including the ionic diffusion problems, the distribution characteristics of migrated ions and the evolution of related interface. Finally, the current challenges faced by MC methods are prospected and the possible solutions are presented, including: ① Accurately capturing all possible events (such as single-ion hop and two-ion cooperation hop) and their descriptions (such as the Hamiltonian calculations); ② Searching for efficient algorithm to accurately find the evolution trajectory of the system; ③ Accurately obtaining the corresponding actual time in the MC simulation.

Key words: Monte Carlo simulation, ionic conductors, ion transport properties, phase transition properties, crystal growth

CLC Number:

TB 34

Jinping LIU, Bowei PU, Zheyi ZOU, Mingqing LI, Yuqing DING, Yuan REN, Yaqiao LUO, Jie LI, Yajie LI, Da WANG, Bing HE, Siqi SHI. Investigating thermodynamic and kinetic properties of ionic conductors via Monte Carlo simulation[J]. Energy Storage Science and Technology, 2022, 11(3): 878-896.

Figures/Tables 16

References 75

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