Dynamic Correlation between Superionic Coppers in α-CuI

Tsumuraya, Kazuo; Ohtsuka, Takamitsu; Oshihara, Hiroaki; Tomono, Hidekazu; Tsumuraya, Masato

doi:10.1143/jpsj.81.044603

Cited by 9 publications

(14 citation statements)

References 15 publications

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“…The small fraction of the proton dimers was also the case in the superionic water. 16) These and the instantaneous formation of the copper dimers 14,15) imply the failure of the assumption of the formation of the rigid dimers in the caterpillar diffusion model 9) or the Frenkel-Kontorova model 10) for the superionic diffusion. These models requires the presence of the rigid dimers in the conductors.…”

Section: Discussionmentioning

confidence: 99%

“…Tsumuraya et al 14,15) have, for the first time in research, reported the formation of short-lived dimers of the mobile coppers in conductor ¡-CuI. They confirmed the formation by analyzing the origin of the correlation peaks of the partial distribution functions (PDF's) and the partial angle distribution functions (ADF's).…”

Section: Introductionmentioning

confidence: 88%

Section: Computational Detailsmentioning

confidence: 99%

“…14,15) The 32f sites were just on the way for the 8c coppers to migrate for the 4b octahedral region, during which the copper formed the dimer with the copper at the 8c site separated by 2.55 Å. 14,15) The 32f sites were the incommensurate site of the ¡-CuI crystal. The displacement of the copper from the 8c site to the nearest 32f site destabilized the system at 0 K. 14,15) Stability calculation of the proton in the hydrogen fluoride crystal at 0 K enables us to find the commensurate stable sites of the proton in the fluoride.…”

Section: Computational Detailsmentioning

confidence: 99%

“…occupied the 32f sites to form the short-lived 8c-32f copper dimers in the ¡-CuI. 14,15) The coppers are experimentally found to occupy at the commensurate 8c sites x ¼ 0:250 of ðx; x; xÞ at low temperatures in £-CuI 31) which has the same face center cubic (fcc) structure as the ¡-CuI. Theoretical calculation indicated the copper to be the most stable at the 8c sites in the ¡-CuI.…”

Section: Computational Detailsmentioning

confidence: 99%

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Short-Lived HF Molecules in Superionic Hydrogen Fluoride at Extreme Conditions

2015

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The first principles molecular dynamics study enables us to elucidate the existence of short-lived HF molecules in the superionic hydrogen fluoride at an extreme high pressure and a temperature. Three fourth of the immobile fluorines constructs the molecules with lifetime of 8 fs. The ionized fluorines form weak HF bond with the proton in the nearest HF molecule of which the lifetime is 3 fs. The covalent and the Coulomb bonds between the fluorines and the protons form indirect covalent and indirect Coulomb attractions between the di-interstitial protons on the mid-fluorines. The attractions reduce the Haven's ratio of the protons. The absence of the proton dimers indicates a failure of the caterpillar diffusion model or the Frenkel-Kontorova chain model for the superionic diffusion of the protons. The incompletely ionized cations and anions reduce their Coulomb attractions which induce the sublattice melting of smaller size and smaller mass of the protons than the fluorines. The electronic states of the fluoride are intermediate between the ionic crystals and the covalent bonded molecular crystals. The superionic conductors are classified into three groups: they are molecular type, covalent metalloid type, and metallic type conductors.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 88%

Section: Computational Detailsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

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Short-Lived HF Molecules in Superionic Hydrogen Fluoride at Extreme Conditions

2015

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Cuprous iodide - a p-type transparent semiconductor: history and novel applications

Grundmann

Schein

Lorenz

et al. 2013

Phys. Status Solidi A

253

313

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Halide semiconductors stand at the very beginning of semiconductor science and technology. CuI was reported as the first transparent conductor, and the first field effect transistor was made from KBr. Although halogens are frequently used in semiconductor preparation, little use is currently made from halide semiconductors in electronics and photonics. We review past reports on the metal halide semiconductor CuI and related alloys and discuss recent progress with regard to this material including its use in organic electronics and solar cells as well as our own work on fully transparent bipolar heterostructure diodes (p‐CuI/n‐ZnO) with high rectification of several 107 and ideality factors down to 1.5. γ‐CuI(111) thin film on glass (1 × 1 cm2) and IV‐characteristics of p‐CuI/n‐ZnO/a‐Al2O3 bipolar heterojunction diode.

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Paradigms of frustration in superionic solid electrolytes

Wood

Varley

Kweon

et al. 2021

Phil. Trans. R. Soc. A.

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Superionic solid electrolytes have widespread use in energy devices, but the fundamental motivations for fast ion conduction are often elusive. In this Perspective, we draw upon atomistic simulations of a wide range of superionic conductors to illustrate some ways frustration can lower diffusion cation barriers in solids. Based on our studies of halides, oxides, sulfides and hydroborates and a survey of published reports, we classify three types of frustration that create competition between different local atomic preferences, thereby flattening the diffusive energy landscape. These include chemical frustration, which derives from competing factors in the anion–cation interaction; structural frustration, which arises from lattice arrangements that induce site distortion or prevent cation ordering; and dynamical frustration, which is associated with temporary fluctuations in the energy landscape due to anion reorientation or cation reconfiguration. For each class of frustration, we provide detailed simulation analyses of various materials to show how ion mobility is facilitated, resulting in stabilizing factors that are both entropic and enthalpic in origin. We propose the use of these categories as a general construct for classifying frustration in superionic conductors and discuss implications for future development of suitable descriptors and improvement strategies. This article is part of the Theo Murphy meeting issue ‘Understanding fast-ion conduction in solid electrolytes’.

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Dynamic Correlation between Superionic Coppers in α-CuI

Cited by 9 publications

References 15 publications

Short-Lived HF Molecules in Superionic Hydrogen Fluoride at Extreme Conditions

Short-Lived HF Molecules in Superionic Hydrogen Fluoride at Extreme Conditions

Cuprous iodide - a p-type transparent semiconductor: history and novel applications

Paradigms of frustration in superionic solid electrolytes

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