A molecular dynamics study of ionic transport in α-AgI-based solid solutions

Ivanov-Schitz, A. K.; Mazniker, B.J.; Povolotskaya, E. S.

doi:10.1016/s0167-2738(03)00029-8

Cited by 16 publications

(11 citation statements)

References 15 publications

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“…Moreover, at identical barrier heights, the ion motion may undergo substantial variations at the expense of different relief forms. In particular, a similar prediction of a stochastic approach is fulfilled for the diffusion of silver ions in solid electrolytes of the type α-Ag 1 -x Cu x I [25].…”

Section: The Stochastic Approach the Gurevich-kharkats Modelmentioning

confidence: 68%

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On a Stochastic Theory of Ion Transfer at Intermediate Damping

Samgin

2005

Russ J Electrochem

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The stochastic method, which was formulated earlier by Gurevich and Kharkats on the basis of a classic solution of the Fokker-Planck equation in a phase space of coordinates and momenta, is developed to extend it to the case of intermediate damping. In contradistinction to the Gurevich-Kharkats model, the new theory is based on the Fokker-Planck equation in the energy-action coordinates. Analytical expressions for the exchange current and conductance are derived. The expressions are valid in a broad damping regime. As compared with the Gurevich-Kharkats model, the expression for the exchange current contains an additional factor, which depends on the energy losses sustained by the ion upon its collision with the cage of a crystal lattice. An explanation for the isotope effect in the high-temperature protonic conductors is suggested. It is demonstrated that the friction coefficient for these solid electrolytes may correspond to the underdamped-to-intermediatedamping regime. This fact makes it possible to put forth an explanation for the existing contradictions between their properties and simple hopping models, which ignore the interaction of ions with the crystal lattice.

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Section: The Stochastic Approach the Gurevich-kharkats Modelmentioning

confidence: 68%

“…With the aid of (28) and (36) we obtain (38) in the case of small values of ∆ (at γ Ӷ ω * ). At ∆ ≤ 1, more accurate estimations can be performed by means of a numerical calculation of factor A with the aid of formula (25).…”

Section: Comparison To Other Modelsmentioning

confidence: 99%

On a Stochastic Theory of Ion Transfer at Intermediate Damping

Samgin

2005

Russ J Electrochem

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“…22 A static anion matrix, within which the cations are free to move, has been found for other systems such as AgI and AgI-CuI mixtures where the Ag ions moves in a static iodide environment, creating high cation transport number and high conductivity. 23,24 Thus these organic iodides represent an interesting class of compounds which exhibit rotator phase because of rotational motions of one of the ions while apparently not being plastic, possibly as a result of the rigidity of the lattice associated with the other ion.…”

Section: Calculationsmentioning

confidence: 99%

Thermal analysis, nuclear magnetic resonance spectroscopy, and impedance spectroscopy of N,N-dimethyl-pyrrolidinium iodide: An ionic solid exhibiting rotator phases

Adebahr

Seeber

MacFarlane

et al. 2005

Journal of Applied Physics

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Nuclear magnetic resonance studies on the rotational and translational motions of ionic liquids composed of 1-ethyl-3-methylimidazolium cation and bis (trifluoromethanesulfonyl) N,N-dimethyl-pyrrolidinium iodide has been investigated using differential scanning calorimetry, nuclear magnetic resonance ͑NMR͒ spectroscopy, second moment calculations, and impedance spectroscopy. This pyrrolidinium salt exhibits two solid-solid phase transitions, one at 373 K having an entropy change, ⌬S, of 38 J mol −1 K −1 and one at 478 K having ⌬S of 5.7 J mol −1 K −1 . The second moment calculations relate the lower temperature transition to a homogenization of the sample in terms of the mobility of the cations, while the high temperature phase transition is within the temperature region of isotropic tumbling of the cations. At higher temperatures a further decrease in the 1 H NMR linewidth is observed which is suggested to be due to diffusion of the cations.

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“…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.…”

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confidence: 99%

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confidence: 99%

Ionic Conductivities of Molten CuI and AgI-CuI Mixtures

et al. 2017

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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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A molecular dynamics study of ionic transport in α-AgI-based solid solutions

Cited by 16 publications

References 15 publications

On a Stochastic Theory of Ion Transfer at Intermediate Damping

On a Stochastic Theory of Ion Transfer at Intermediate Damping

Thermal analysis, nuclear magnetic resonance spectroscopy, and impedance spectroscopy of N,N-dimethyl-pyrrolidinium iodide: An ionic solid exhibiting rotator phases

Ionic Conductivities of Molten CuI and AgI-CuI Mixtures

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