Atomic displacement, anharmonic thermal vibration, expansivity and pyroelectric coefficient thermal dependences in ZnO

Albertsson, J.; Abrahams, S. C.; Kvick, Å.

doi:10.1107/s0108768188010109

Cited by 307 publications

(198 citation statements)

References 9 publications

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“…Table 3 reports the crystal structures used in this study to simulate the crystalline phase powder patterns [Refs. [42][43][44][45][46][47][48][49][50][51][52][53][54][55][56][57][58][59]. The powder diffraction file (PDF) codes for all identified phases in the studied cements are also given in Table 3.…”

Section: Xrpd Data Analysismentioning

confidence: 99%

Rietveld quantitative phase analysis of Yeelimite-containing cements

Álvarez-Pinazo

Cuesta

García-Maté

et al. 2012

Cement and Concrete Research

210

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Section: Xrpd Data Analysismentioning

confidence: 99%

Rietveld quantitative phase analysis of Yeelimite-containing cements

Álvarez-Pinazo

Cuesta

García-Maté

et al. 2012

Cement and Concrete Research

210

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“…The amplitude reduction factor (S 2 0 ) was fixed at 0.87 for data fitting. The crystallographic structures of ZnO [36] were used as the input structures to obtain the Zn-O and Zn-Zn pair correlation functions, and the structure of Zn 2 TiO 4 , which is similar to anatase [37], was used for obtaining the Zn-Ti functions. EXAFS fittings were carried out by systematically refining the bond lengths, R, DebyeWaller factors, σ 2 , and inner potential corrections, E 0 , for the models considered.…”

Section: Exafs Measurements and Analysismentioning

confidence: 99%

EXAFS studies on adsorption irreversibility of Zn(II) on TiO2: Temperature dependence

Pan

Zhang

et al. 2008

Journal of Colloid and Interface Science

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Adsorption irreversibility of Zn(II) on TiO 2 at various temperatures was studied using a combination of classical macroscopic methods and extended X-ray absorption fine structure (EXAFS) spectroscopy. When the temperature was increased from 5 to 40 • C, the Zn(II) adsorption capacity increased by 130%, and adsorbed Zn(II) became more reversible. The standard Gibbs free energy change ( G 0 ) of the adsorption reaction at 5, 20, and 40 • C was determined to be −19.58 ± 0.30, −22.28 ± 0.10, and −25.14 ± 0.21 kJ mol −1 , respectively. And the standard enthalpy ( H 0 ) and entropy ( S 0 ) were 24.55 ± 2.91 kJ mol −1 and 159.13 ± 0.53 J mol −1 K −1 , respectively. EXAFS spectra results showed that the hydrated Zn(II) was adsorbed through fourfold coordination with an average Zn-O bond distance of 1.98 ± 0.01 Å. Two Zn-Ti atomic distances of 3.25 ± 0.02 and 3.69 ± 0.03 Å were observed, which corresponded to an edge-sharing linkage mode (strong adsorption) and a cornersharing linkage mode (weak adsorption), respectively. As the temperature increased from 5 to 40 • C, the number of strong adsorption sites (N 1 ) remained relatively constant while the number for the weak adsorption sites (N 2 ) increased by 31%. These results indicate that the net gain in adsorption capacity and the decreased adsorption irreversibility at elevated temperatures were due to the increase in available weak adsorption sites (N 2 ) or the decrease in the ratio of N 1 /N 2 . Both the macroscopic sorption/desorption equilibrium data and the molecular level evidence of this study suggest that in a given environmental system (e.g., soils or natural waters) zinc and other similar heavy metals are likely more mobile at higher temperatures.

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“…186 in crystallographic tables). 5,6 The structure may be understood as two interpenetrating hexagonal lattices, with each Zn (resp. O) sitting at the centre of a distorted O (resp.…”

Section: Introductionmentioning

confidence: 99%

Simulation of reconstructions of the polar ZnO(0001)surfaces

Meskine

Mulheran

2011

Phys. Rev. B

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Surface reconstructions on the polar ZnO(0001) surface are investigated using empirical potential models. Several possible reconstructions based around triangular motifs are investigated. The quenching of the dipole moment in the material dominates the energetics of the surface patterns so that no one particular size of surface triangular island or pit is strongly favoured. We employ Monte Carlo simulations to explore which patterns emerge from a high temperature quench and during deposition of additional ZnO monolayers. The simulations show that a range of triangular islands and pits evolve in competition with one another. The surface patterns we discover are qualitatively similar to those observed experimentally.

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Atomic displacement, anharmonic thermal vibration, expansivity and pyroelectric coefficient thermal dependences in ZnO

Cited by 307 publications

References 9 publications

Rietveld quantitative phase analysis of Yeelimite-containing cements

Rietveld quantitative phase analysis of Yeelimite-containing cements

EXAFS studies on adsorption irreversibility of Zn(II) on TiO2: Temperature dependence

Simulation of reconstructions of the polar ZnO(0001)surfaces

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