Anion Polarization Effects on Static Structure and Ionic Transport in Superionic Melt of RbAg<sub>4</sub>I<sub>5</sub>

Tahara, Shuta; Fukami, T.

doi:10.7566/jpsj.84.024602

Cited by 4 publications

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“…Although we used the rigid ion model in this study, if we consider a polarizable ion model, the cation diffusion would become large. However, polarization effects on NaI, RbI, and their mixture would be weak compared to silver (or cupper) halides [13][14][15][16][17][18][19][20] and zinc halides [21,22]. Ciccotti et al have reported that D Na and D I for pure NaI at 1081K are 9.4 × 10 -5 and 6.8 × 10 -5 cm 2 /s, respectively [3].…”

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confidence: 99%

Structure and Ionic Diffusion in Molten NaI, RbI, and NaI-RbI mixture

et al. 2017

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!" " Static structure factors of molten NaI, RbI, and their mixture of (RbI) 0.3 (NaI) 0.7 are measured up to high-Q region by using the high-energy Xray diffraction technique. Moreover, molecular dynamics (MD) simulations are carried out, and the simulation results well reproduce the diffraction data. The partial structure factors, partial pair distribution functions, and ionic diffusion coefficients calculated by the MD simulations are reported in detail. The mixing effects of cations on the structure and ionic diffusion are also discussed.

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Structure and Ionic Diffusion in Molten NaI, RbI, and NaI-RbI mixture

et al. 2017

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“…The parameters related to the abovementioned interaction potentials have been extracted from the work of Tahara and Fukami. 40 We have taken the crystal structure of α-RbAg 4 I 5 as our starting configuration, and the unit cell has been replicated three times in each direction to form a larger cubic simulation box. The simulation box contains 2560 atoms in total.…”

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“…The interactions between Ag + −Ag + , Ag + −I − , Ag + −Rb + , and I − −I − have been modeled using the Vasishta−Rahman potential. 40…”

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Broadband Colossal Dielectric Constant in the Superionic Halide RbAg₄I₅: Role of Intercluster Ag⁺ Diffusion

et al. 2020

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Materials with ultrahigh dielectric constants and a low value of dielectric loss are important for energy storage and electronic devices. Traditionally, high dielectric constant is found in ferroelectric complex oxides, but they exhibit high dielectric loss as well. Herein, a broadband colossal dielectric constant in a superionic halide, RbAg 4 I 5 , with a low dielectric loss is presented. The real part of the dielectric constant, ε′, increases by 10 2 orders of magnitude as RbAg 4 I 5 goes through a superionic transition at 121 K. At room temperature, ε′ > 10 6 in the frequency range 10 −1 to 10 4 Hz with a low dielectric loss, which ranges between 2.03 and 0.53. The maximum of ε′ reaches a colossal value of 6.4 × 10 8 at 0.1 Hz at 300 K. The molecular dynamics simulation reveals the presence of Ag + clusters with a broad size distribution. The intercluster diffusion of Ag + causes significant instantaneous charge separation and a consequent large fluctuation in the dipole moments. The fluctuating dipoles, in turn, result in the colossal dielectric constant in RbAg 4 I 5 .

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“…Furthermore, weak covalencies of cation-cation pairs have also been reported [14,15], and finally the resulting first correlation lengths of cationcation and cation-I correlations are different for molten AgI and CuI [16]. Moreover, it has been reported that the electric field generated from the dipole-moment of anions affects the liquid structure and cationic diffusion in molten Ag and Cu halides [12,13,[17][18][19]. These complex properties of Ag and Cu halides compared to typical molten salts might be associated with the activation energy in AgI-CuI system.…”

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Ionic Conductivities of Molten CuI and AgI-CuI Mixtures

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Ionic conductivities σ for molten CuI and AgI-CuI mixtures were measured in the temperature ranges of approximately 580-800 and 500-850 °C, respectively. The value of σ for molten CuI in the range is smaller than that for molten CuBr and CuCl. σ for molten AgI-CuI mixtures decreases with increasing CuI-concentration. The activation energies E a for molten AgI-CuI system were determined from the analysis of temperature dependence of σ by using the by Arrhenius type equation. E a for molten AgI-CuI gradually increase with increasing CuIconcentration.AgI and CuI are well known as superionic conductors. In these materials, Ag and Cu ions can migrate through the interstitial space of the sublattice formed by I ions in high temperature solid phase under the melting point [1][2][3]. It is also known that AgI-CuI mixtures form solid solutions, and both Ag and Cu ions can migrate through the anion sublattice in the high temperature superionic phase [4,5]. In the superionic phase of AgICuI mixtures, I ions form lattice, and the lattice type depends on the cationic concentration (b.c.c. for Ag-rich region and f.c.c. for Cu-rich region) [4,5]. Although the structure and ionic conductivity of AgI-CuI solid solutions have been investigated by several scholars using experimental and simulation techniques [5][6][7], those in molten phase have not been investigated yet.In the present study, we report the ionic conductivities of molten CuI and molten (AgI) 1-x (CuI) x mixtures measured by the four-probe method, and discuss the detailed information on ionic conduction with activation energies.AgI and CuI powder samples were purchased from Wako Pure Chemical Industries. Samples of (AgI) 1-x (CuI) x (x = 0.2, 0.5, 0.8) mixtures were prepared by mixing powder materials of AgI and CuI. A mixture sample was put into an original quartz cell with 4 mm * tahara@sci.u-ryukyu.ac.jp

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Anion Polarization Effects on Static Structure and Ionic Transport in Superionic Melt of RbAg₄I₅

Cited by 4 publications

References 41 publications

Structure and Ionic Diffusion in Molten NaI, RbI, and NaI-RbI mixture

Structure and Ionic Diffusion in Molten NaI, RbI, and NaI-RbI mixture

Broadband Colossal Dielectric Constant in the Superionic Halide RbAg₄I₅: Role of Intercluster Ag⁺ Diffusion

Ionic Conductivities of Molten CuI and AgI-CuI Mixtures

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Anion Polarization Effects on Static Structure and Ionic Transport in Superionic Melt of RbAg4I5

Cited by 4 publications

References 41 publications

Structure and Ionic Diffusion in Molten NaI, RbI, and NaI-RbI mixture

Structure and Ionic Diffusion in Molten NaI, RbI, and NaI-RbI mixture

Broadband Colossal Dielectric Constant in the Superionic Halide RbAg4I5: Role of Intercluster Ag+ Diffusion

Ionic Conductivities of Molten CuI and AgI-CuI Mixtures

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Anion Polarization Effects on Static Structure and Ionic Transport in Superionic Melt of RbAg₄I₅

Broadband Colossal Dielectric Constant in the Superionic Halide RbAg₄I₅: Role of Intercluster Ag⁺ Diffusion