A new position in α-RbAg4I5 at room temperature by molecular dynamics simulations

Burbano, Juan Carlos; Correa, H.; Lara, D. Peña

doi:10.1080/08927022.2019.1710143

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“…The -RbAg I crystal belongs to the P4 32 space group, which has four formula units per primitive cell (Fig. 1 b), with 16 Ag ions occupying the available Ag sites, which have been proposed to be 56 11 , 25 or more 26 – 28 . We have adopted the structure obtained by Spencer et al 25 as a starting point.…”

Section: Resultsmentioning

confidence: 99%

Direct calculation of the ionic mobility in superionic conductors

Carvalho

Negi

Neto

2022

Sci Rep

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We describe an approach based on non-equilibrium molecular dynamics (NEMD) simulations to calculate the ionic mobility of solid ion conductors such as solid electrolytes from first-principles. The calculations are carried out in finite slabs of the material, where an electric field is applied and the dynamic response of the mobile ions is measured. We compare our results with those obtained from diffusion calculations, under the non-interacting ion approximation, and with experiment. This method is shown to provide good quantitative estimates for the ionic mobilities of two silver conductors, $$\alpha$$ α -AgI and $$\alpha$$ α -RbAg$$_4$$ 4 I$$_5$$ 5 . In addition to being convenient and numerically robust, this method accounts for ion-ion correlations at a much lower computational cost than exact approaches.

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