Structural and transport properties of a-RbCu4Cl3I2 at room temperature by molecular dynamics simulation

doi:10.1088/1674-1056/adc18d

Abstract Considering $\alpha $-RbCu$_{4}$Cl$_{3}$I$_{2}$ is isostructural with $\alpha $-RbAg$_{4}$I$_{5}$, in this work, we built a molecular dynamics simulation system of the former superionic conductor with an empirical pairwise potential model, which was verified on the latter crystal, including long-ranging Coulomb, short-ranging Born-Mayer, charge-dipole, and dipole-quadrupole interactions. The corresponding parameters were collected from the crystal structure and several reports of interionic potentials in alkali halides. The coordination number of fixed ions was examined, and the dynamic distribution of dissociative Cu$^{+}$ was described by the radial distribution function. The diffusion behavior of the ions was evaluated with mean square displacements and velocity auto-correlation functions. The diffusion coefficient of copper ions obtained is ($47.9\pm 6.1$)$\times10^{-7}$ cm$^{2}$/s, which is approximately 37 times that of the simulation result ($1.3\pm 0.1$)$\times10^{-7}$ cm$^{2}$/s of silver in $\alpha $-RbAg$_{4}$I$_{5}$ at room temperature. In this work, the diffusion coefficient of Cu$^{+}$ was first discussed by molecule simulation, while there are few experimental reports.

Keywords: diffusion coefficients Cu$^{+}$ conductors superionic conductor microcanonical ensemble empirical pair potential

Received: 12 November 2024
Revised: 28 February 2025
Accepted manuscript online: 18 March 2025

PACS:	65.40.-b	(Thermal properties of crystalline solids)
	66.30.H-	(Self-diffusion and ionic conduction in nonmetals)
	66.10.Ed	(Ionic conduction)
	82.20.Wt	(Computational modeling; simulation)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 12375285 and U2430205) and the China Postdoctoral Science Foundation (Grant No. 2022M722439).

Corresponding Authors: Dejun Fu
E-mail: djfu@whu.edu.cn

Cite this article:

Yueqiang Lan(兰越强), Tushagu Abudouwufu(吐沙姑·阿不都吾甫), Alexander Tolstoguzov, and Dejun Fu(付德君) Structural and transport properties of a-RbCu₄Cl₃I₂ at room temperature by molecular dynamics simulation 2025 Chin. Phys. B 34 076501

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Structural and transport properties of a-RbCu4Cl3I2 at room temperature by molecular dynamics simulation

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Structural and transport properties of a-RbCu₄Cl₃I₂ at room temperature by molecular dynamics simulation