A Unified Geometrical Framework for Face-Centered Icosahedral Approximants in Al–Pd–TM (TM = Transition Metal) Systems

Fujita, Nobuhisa; Ogashiwa, Makoto

doi:10.2320/matertrans.mt-mb2020007

Cited by 6 publications

(5 citation statements)

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“…This electronic rule can be extended to the 18 – n rule as an 18 – n – 2 n ′ rule, where the number of three-center bonds per transition atom is n ′. Our results also indicate that this electron rule can be applied to other approximants with a higher degree of approximation that have triangle networks, such as KGB-type 2/1 approximants − and quasicrystals …”

Section: Resultsmentioning

confidence: 60%

Three-Center Bonds in an Al–Pd–Co Quasicrystalline Approximant: Wannier Function-Based Chemical Bonding Analysis

Iwasaki,

Kimura,

Kitahara

2023

J. Phys. Chem. C

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The relationship between the valence electronic state and crystal structure of aluminum−transition-metal quasicrystals and their approximants remains to be elucidated. The origin of the semiconducting band structure on the Katz−Gratias− Boudard-type 1/1 approximants has yet to be clarified. We calculated the electronic structure of an Al−Pd−Co 1/1 quasicrystalline approximant (Al 92 Pd 8 Co 28 per unit cell) using density functional theory and analyzed the approximant's valence orbital character by constructing maximally localized Wannier functions. Among the 304 Wannier functions constructed from the valence bands, 288 were localized around transition metal atoms and 12 were localized between two Co atoms. The other four functions were localized around the center of three-membered rings of Co atoms, which indicates the presence of three-center bonds in this approximant. This situation is an exception to the Yannello− Fredrickson and Kitahara's electron rules, which explain the valence electronic states of aluminum−transition metal approximants and their related intermetallic compound semiconductors considering only two-center bonds. In this study, these rules are expanded to consider three-center bonds, making it possible to explain the semiconducting origin. This work indicates that the electron rule considering three-center bonds can be applied to quasicrystals and other approximants that have triangle networks.

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Section: Resultsmentioning

confidence: 60%

Three-Center Bonds in an Al–Pd–Co Quasicrystalline Approximant: Wannier Function-Based Chemical Bonding Analysis

Iwasaki,

Kimura,

Kitahara

2023

J. Phys. Chem. C

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“…3) edited by Prof. Ryuji Tamura of Tokyo University of Science with the title of "Materials Science on Hyper- materials". 83) In fact, this special issue included the articles based on the latest results of a national research project, 2,3,5,23,8492) Grant-in-Aid for Scientific Research on Innovative Areas "Hypermaterials: Innovation of materials science in hyper space". Readers will find their research outcome in the website and the summary of the special issue will be published in the near future from Materials Transactions.…”

Section: Editor's Remarksmentioning

confidence: 99%

“…18,19) Here, the clusters are packed nicely such that all the atomic sites in the structure are accounted for by the cluster shells, while their centers are located at the vertices of the canonical cell tiling (CCT). In this paper, 2) the authors put forward a unified geometrical framework to describe a variety of cluster arrangements in related icosahedral alloys by generalizing the tiling-based geometry. They show that in general hundreds or even thousands of atomic positions in the unit cell of an AP can be classified into fifteen kinds of decoration orbits associated with vertices, edges, faces, and cells of the relevant CCT.…”

Section: Introductionmentioning

confidence: 99%

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Best Papers Awarded in 2022 by <i>Materials Transactions</i>

Horita

2023

Mater. Trans.

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The eight papers were selected for the best paper award in 2021 to 2022 from Materials Transactions. Here, the awarded papers are briefly summarized as current trends in research of Materials Transactions. Among the eight best papers, four were specially selected for young scientists whose ages are 35 or below. An important trend in the year of 2021 is that three best papers are from a special issue with the title of "Materials Science on Hypermaterials", which is based on an ongoing national research project, Grant-in-Aid for Scientific Research on Innovative Areas.

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“…We have studied quasicrystals (QCs) and their approximants (APs) in Al-Pd-TM (TM = transition metal) system from the viewpoint of their unique structures (e.g., icosahedral clusters) [12][13][14] and novel catalysis materials. )) become very useful precursors as catalysis materials.…”

Section: Introductionmentioning

confidence: 99%

Thermal Stability and CO Oxidation Property of Non-Equilibrium Pd–Ru Alloy Catalyst

et al. 2023

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The thermal stability and CO oxidation activity of a non-equilibrium Pd-Ru alloy obtained by leaching Al-Pd-Ru alloy (3/2 approximant, P 40 phase: Al 72 Pd 16.4 Ru 11.6 (at%)) with 20 mass% NaOH aqueous solution were investigated. When the Pd-Ru alloy was annealed under a He or H 2 atmosphere, phase separation of the Pd-Ru alloy proceeded under H 2 at 500°C, whereas the non-equilibrium state was relatively stable under He at temperatures as high as 500°C. In addition, the Pd-Ru alloy sample annealed under He (at 300 or 500°C) showed substantially greater CO oxidation activity than those annealed under H 2 (at 300 or 500°C). The results suggested that there is a more suitable microstructure of Pd-Ru alloy in the nanocrystals for CO oxidation than the solid solution state or the phase-separated state.

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A Unified Geometrical Framework for Face-Centered Icosahedral Approximants in Al–Pd–TM (TM = Transition Metal) Systems

Cited by 6 publications

References 44 publications

Three-Center Bonds in an Al–Pd–Co Quasicrystalline Approximant: Wannier Function-Based Chemical Bonding Analysis

Three-Center Bonds in an Al–Pd–Co Quasicrystalline Approximant: Wannier Function-Based Chemical Bonding Analysis

Best Papers Awarded in 2022 by <i>Materials Transactions</i>

Thermal Stability and CO Oxidation Property of Non-Equilibrium Pd–Ru Alloy Catalyst

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