Atomic structure of the (Al,Si)CuFe cubic approximant phase

Puyraimond, Frédéric; Quiquandon, Marianne; Gratias, D.; Tillard, Monique; Belin, Claude; Quivy, A.; Calvayrac, Y.

doi:10.1107/s0108767302008127

Cited by 16 publications

(17 citation statements)

References 15 publications

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“…16 -20 Their atomic coordinates agree, but the decorations are different. 20 This complicates the study of these models. For that reason we limited ourselves to the Cockayne model.…”

Section: Modelsmentioning

confidence: 98%

Structure, electronic density of states and electric field gradients of icosahedral AlCuFe: Anab initiostudy of the original and a modified Cockayne model

Zijlstra¹,

Kortus²,

Krajčı́³

et al. 2004

Phys. Rev. B

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We present a detailed analysis of electronic properties of the Cockayne model of icosahedral AlCuFe, both in its original form and after a structural relaxation using the ab initio density functional approach. The electronic density of states ͑DOS͒ and electric field gradients ͑EFG's͒ of the Al and Fe atoms in the original and the relaxed Cockayne models were calculated and compared with available photoemission, Mössbauer, and nuclear quadrupole resonance spectroscopy data. The relaxed and the original models show significantly different electronic properties. Both models are deficient in describing the available experimental data. The DOS's show two Fe-d peaks, where there is only one such peak in the photoemission spectroscopy data. These models also cannot account for the shape of the Mössbauer spectra. We show that the interchange between 12 Cu and 12 Fe atoms, each belonging to a single symmetry class, results in a smaller number of Cu-Fe nearest-neighbor pairs and a lowering of the total energy by an amount of ⌬Eϳ50 meV/atom. This ''modified'' version of the Cockayne model was further relaxed for the final comparison between the calculation and experimental results. The modified model shows a considerable improvement: The DOS has only one Fe-d peak, in agreement with photoemission spectroscopy data, and the calculated EFG's account very well for the experimental Mössbauer spectra.

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“…16 -20 Their atomic coordinates agree, but the decorations are different. 20 This complicates the study of these models. For that reason we limited ourselves to the Cockayne model.…”

Section: Modelsmentioning

confidence: 98%

Structure, electronic density of states and electric field gradients of icosahedral AlCuFe: Anab initiostudy of the original and a modified Cockayne model

Zijlstra¹,

Kortus²,

Krajčı́³

et al. 2004

Phys. Rev. B

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“…The structure of the rhombohedral phase is still unknown. For the α-Al 55 Si 7 Cu 25.5 Fe 12.5 phase, two slightly different structural models have been proposed from X-ray diffraction [6,7]. The occupied crystallographic positions are almost identical but the chemical occupation differs significantly.…”

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confidence: 99%

Chemical decoration in cubic approximant and quasicrystal in the Al–Cu–Fe system

Simonet¹,

Hippert²,

Brand³

et al. 2006

Philosophical Magazine

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HAL is a multidisciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L'archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d'enseignement et de recherche français ou étrangers, des laboratoires publics ou privés.

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“…It should be mentioned that this is certainly so for all known Tsai-and Bergman-type approximants, [4-6, 32, 33] but the Mackay family is somewhat different. [34] In several approximants belonging to this family, rhombic triacontahedral cluster units cannot be easily observed even after expanding the boundaries of the classical Mackay cluster. It is however true that for approximants of the Mackay-type iAl-Pd-Mn quasicrystal, RTH clusters can be identified in both 1/1 and 2/1 approximants as seen in Figure 8.…”

Section: Structure Of the Icosahedral Cluster And E/amentioning

confidence: 98%

Crystal chemistry and chemical order in ternary quasicrystals and approximants

Gómez

Tsai

2014

Comptes Rendus. Physique

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PostprintThis is the accepted version of a paper published in Comptes rendus. Physique. This paper has been peer-reviewed but does not include the final publisher proof-corrections or journal pagination.Citation for the original published paper (version of record):Gómez, C., Tsai, A. (2014) Crystal chemistry and chemical order in ternary quasicrystals and approximants. AbstractIn this work we review our current understanding of structure, stability and formation of icosahedral quasicrystals and approximants. The work has special emphasis on Cd-Yb type phases, but several concepts are generalized to other families of icosahedral quasicrystals and approximants. The paper handles topics such as chemical order and site preference at the cluster level for ternary phases, valence electron concentration and its influence on formation and composition, fundamental building blocks and cluster linkages, and the similarities and differences between different families of icosahedral quasicrystals and approximants.

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Atomic structure of the (Al,Si)CuFe cubic approximant phase

Cited by 16 publications

References 15 publications

Structure, electronic density of states and electric field gradients of icosahedral AlCuFe: Anab initiostudy of the original and a modified Cockayne model

Structure, electronic density of states and electric field gradients of icosahedral AlCuFe: Anab initiostudy of the original and a modified Cockayne model

Chemical decoration in cubic approximant and quasicrystal in the Al–Cu–Fe system

Crystal chemistry and chemical order in ternary quasicrystals and approximants

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