The equivalence of Tsai and Bergman clusters in 1/1 and 2/1 periodic approximant crystals

Bugański, Ireneusz; Wolny, Janusz

doi:10.1016/j.jallcom.2023.168823

Cited by 3 publications

(3 citation statements)

References 48 publications

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“…For instance, the cluster on the body diagonal of the PR has three vacancies related to three Yb atoms in the #1 shell, whereas the cluster formed by the face-sharing PR and OR has only two vacancies. The site dependence of the number of vacancies is consistent with what was observed for PACs by Buganski & Wolny (2023). The novelty of the QC is Yb atoms occupy vertices of the soccerball that was not recognized in PACs.…”

Section: Discussionsupporting

confidence: 85%

“…It was additionally proven that the same structure representation with Bergman clusters holds in 1/1 PACs. The fact is that the characteristic shell deformation, described by Li et al (2008) and Buganski & Wolny (2023) especially for the soccerball shell, pertains to Bergman clusters in Tsai-type structures regardless of whether they are periodic or quasiperiodic. To confirm it is present in the model of i-CdYb, the shell structure of exemplary Bergman clusters is plotted in Fig.…”

Section: Discussionmentioning

confidence: 95%

“…The term 'pseudo' come from the observation that shells of the cluster are deformed with additional vacancies at the #3 icosahedral shell where vacancies are created by the short distance to Yb atoms located at the #1 icosahedral shell. In the paper by Buganski & Wolny (2023), the deformations of subsequent shells were characterized. It was additionally proven that the same structure representation with Bergman clusters holds in 1/1 PACs.…”

Section: Discussionmentioning

confidence: 99%

See 2 more Smart Citations

The physical space model of the Tsai-type quasicrystal

Buganski,

Strzalka,

Wolny

2024

Acta Crystallogr Sect B

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The binary Cd5.7Yb phase representing the Tsai-type category of the icosahedral quasicrystals is solved by the assignment of a unique atomic decoration to rhombohedral units in the Ammann–Kramer–Neri tiling. The unique decoration is found for units with an edge length of 24.1 Å and 3 m internal point symmetry. The structural refinement was carried out for two underlying tilings generated by the projection method for 6D space. The difference lies in the location of the origin point which for one tiling is in the vertex and for the second one in the center of the 6D unit cell. The two tilings exhibit mutual duality. The choice of the tiling has a minor effect on the final structural model as both converge to an R factor of ∼11.5%. The main difference is related to the treatment of the Cd4 tetrahedral motif which is either orientationally ordered and aligned with the threefold axis or disordered and modeled as a partially occupied icosahedron. Both models can be presented as a covering by rhombic triacontahedral clusters with identical positions of clusters within rhombohedral units. The shell structure is Tsai-type in the case of the first tiling and Bergman-type for the other.

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Section: Discussionsupporting

confidence: 85%

Section: Discussionmentioning

confidence: 95%

Section: Discussionmentioning

confidence: 99%

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The physical space model of the Tsai-type quasicrystal

Buganski,

Strzalka,

Wolny

2024

Acta Crystallogr Sect B

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Scanning Tunnelling Microscopy Studies of Tsai‐Type Quasicrystal Approximants

Coates,

Burnie,

Sharma

et al. 2023

Israel Journal of Chemistry

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We review scanning tunnelling microscopy (STM) studies of the surfaces of periodic Tsai‐type approximants. Although they are useful analogues to the Tsai‐type quasicrystals, the surfaces of these periodic approximants behave in subtly different and often more complex ways when compared to their quasiperiodic cousins. We present a summary of STM studies conducted upon Tsai‐type approximants; we discuss the various differences and similarities between phases and surface directions, and compare these to the surfaces of the related quasicrystalline phases. We also present open questions which have been raised by these studies, and offer potential routes to answer them.

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The Tsai vs. Bergman Cluster Stability in ZnMgSc 1/1 Periodic Approximant Crystal

Buganski,

Strzalka,

Wolny

2024

Israel Journal of Chemistry

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Quasicrystals with icosahedral symmetry can be classified into two main groups: Bergman‐type and Tsai‐type. While these are considered as distinct phases, they share a common feature of being constructed from atomic clusters, either Tsai or Bergman. In this study, we employ Density Functional Theory to perform electronic structure calculations on the Zn84.79Mg0.86Sc14.35 periodic approximant crystal phase. Our investigation involves systematically displacing atoms from Tsai cluster sites to Bergman cluster sites, allowing us to explore modifications in the electronic structure. Our findings reveal that the stability of the phase is influenced by the interaction between Zn‐4p and Sc‐3d orbitals. We observe that the sp‐d hybridization effect may play a more crucial role rather than Hume‐Rothery stabilization, as this observation holds true regardless of the presence or absence of periodic boundary conditions. Notably, the additional atom present in the Tsai structure serves as a significant electron acceptor in low‐energy orbitals. Its absence in Bergman structures results in a composition with fewer atoms possessing high‐energy d orbitals. This discovery provides a rationale for the frequent occurrence of Bergman phases with transition metals or rare earth elements, which occupy less than 10 % of the sites in the structure.

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The equivalence of Tsai and Bergman clusters in 1/1 and 2/1 periodic approximant crystals

Cited by 3 publications

References 48 publications

The physical space model of the Tsai-type quasicrystal

The physical space model of the Tsai-type quasicrystal

Scanning Tunnelling Microscopy Studies of Tsai‐Type Quasicrystal Approximants

The Tsai vs. Bergman Cluster Stability in ZnMgSc 1/1 Periodic Approximant Crystal

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