Ab initio calculation of the elastic properties and the lattice dynamics of the AgBr1−xClx alloy

Bouamama, Kh.; Djémia, Philippe; Daoud, K.; Chérif, S. M.

doi:10.1016/j.commatsci.2009.08.006

Cited by 14 publications

(11 citation statements)

References 51 publications

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“…The optimized volume of unit cell using GGA is larger than the experimental result, while the LDA underestimates the volume of unit cell (487.16 Å 3 ). These discrepancies have also been remarked by other researchers …”

Section: Resultssupporting

confidence: 64%

First‐Principles Study on Site Preference of Aluminum Vacancy and Nitrogen Atoms in γ–Alon

Wang

Liu

et al. 2013

J. Am. Ceram. Soc.

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The disorder in c-alon is caused by random arrangement of nitrogen atoms and aluminum vacancies. To understand the properties and electronic structure of c-alon by theoretical methods, the most reasonable structure model is needed. We examined the site preference of nitrogen atoms and aluminum vacancies by first-principles density functional theory (DFT) calculations on Al 24 O 24 N 8 and Al 23 O 27 N 5 . The calculated results for Al 24 O 24 N 8 with the lowest total energy indicated that nitrogen atoms prefer to be far away from each other, rather than in a completely random arrangement. The further investigation on Al 23 O 27 N 5 shows that the aluminum vacancies tend to possess octahedral sites and coordinate only with oxygen atoms. Evaluated by lattice variances (D a and D h ) and simulated XRD pattern, the most reasonable structure model of Al 23 O 27 N 5 has little deviation from the experimental results. The calculated bulk modulus of 200.9 GPa in Al 23 O 27 N 5 is slightly lower than the experimental value. The electronic structure reveals that the bonds of Al-N and Al-O have partially covalent and ionic characterization, while the covalent bond strength of Al-N is stronger than that of Al-O. The calculated band gap is 3.99 eV, which is much closer to the experimental 4.56 eV than previous suggestions. W.-Y. Ching-contributing editor Manuscript No. 32185.

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Section: Resultssupporting

confidence: 64%

First‐Principles Study on Site Preference of Aluminum Vacancy and Nitrogen Atoms in γ–Alon

Wang

Liu

et al. 2013

J. Am. Ceram. Soc.

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“…1) to agree reasonably well with the one deduced from the analysis of the theoretical values (Fig. 2) derived by Bouamama et al 4 within the GGA approximation. Moreover, we found that these κ d -values agree with the corresponding κ d -value resulted from the thermodynamical cBΩ-model on the basis of the elastic data of AgBr alone.…”

Section: Main Conclusionsupporting

confidence: 89%

“…If we alternatively use the calculated compressibility values by means of LDA reported in Ref. 4, we finally obtain the value κ d ≈ 5.0 × 10 −2 GPa −1 which markedly differs from the value κ d = 3.95 × 10 −2 GPa −1 deduced from the experimental values in Fig. 1.…”

Section: Results For the Compressibility In The System Agbr1−xclxmentioning

confidence: 59%

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Comments on the Elastic Properties in Solid Solutions of Silver Halides

Skordas

2012

Mod. Phys. Lett. B

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Recently first principles microscopic calculations, using the generalized gradient approximation, appeared for the solid mixed system AgClxBr1−x at various compositions. Here, we suggest a model that can estimate the compressibility of the mixed crystals in terms of the compressibilities of the end members alone. This model makes use of a single parameter, i.e., the compressibility of a defect volume, when considering the volume variation produced by the addition of a "foreign molecule" to a host crystal as a defect volume.

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“…[1][2][3] Due to the potential application of AgBr and AgCl in the areas of electrochemical devices and fuel cells, 4,5 numerous researches have been carried out to investigate the structural, transport, mechanical and thermophysical properties. [6][7][8][9][10][11][12][13][14][15][16][17] The latest experimental measurements of fusion enthalpies and heat capacity of AgBr and AgCl using differential scanning calorimetry have been accomplished by Rycez et al 17 Lack of molecular dynamic study of thermodynamic properties of these compounds has motivated us to investigate the temperature dependence of thermal expansion coefficient (TEC) and molar heat capacities at constant pressure and volume. Here, we present the first molecular dynamics (MD) simulation calculation of these properties of AgBr and AgCl in constant pressuretemperature (NPT) and constant volume-energy (NVE) ensembles at solid and liquid phases.…”

Section: Introductionmentioning

confidence: 99%

Thermal expansion and heat capacities of AgBr and AgCl at solid and liquid phases from molecular dynamics simulation

Akdere

2015

Int. J. Mod. Phys. B

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Classical molecular dynamics simulation calculations of silver bromide, AgBr, and silver chloride, AgCl. in constant volume-energy (NVE) and constant pressure-temperature (NPT) ensembles have been performed. The temperature dependence of linear thermal expansion and molar heat capacities at constant volume and pressure have been presented at solid and liquid phases. The anomalous behavior of these properties about 200 K below the melting temperatures has been analyzed within the frame of the onset of the transition to the superionic phase.

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Ab initio calculation of the elastic properties and the lattice dynamics of the AgBr1−xClx alloy

Cited by 14 publications

References 51 publications

First‐Principles Study on Site Preference of Aluminum Vacancy and Nitrogen Atoms in γ–Alon

First‐Principles Study on Site Preference of Aluminum Vacancy and Nitrogen Atoms in γ–Alon

Comments on the Elastic Properties in Solid Solutions of Silver Halides

Thermal expansion and heat capacities of AgBr and AgCl at solid and liquid phases from molecular dynamics simulation

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