New Quasicrystal Approximant in the Sc–Pd System: From Topological Data Mining to the Bench
Articolo
Data di Pubblicazione:
2020
Citazione:
New Quasicrystal Approximant in the Sc–Pd System: From Topological Data Mining to the Bench / P. Solokha, R.A. Eremin, T. Leisegang, D.M. Proserpio, T. Akhmetshina, A. Gurskaya, A. Saccone, S. De Negri. - In: CHEMISTRY OF MATERIALS. - ISSN 0897-4756. - 32:3(2020 Feb 11), pp. 1064-1079.
Abstract:
Intermetallics contribute significantly to our current demand for high-performance
functional materials. However, understanding their chemistry is still an open and debated topic,
especially for complex compounds such as approximants and quasicrystals. In this work, targeted
topological data mining succeeded in (i) selecting all known Mackay-type approximants, (ii)
uncovering the most important geometrical and chemical factors involved in their formation, and
(iii) guiding the experimental work to obtain a new binary Sc−Pd 1/1 approximant for icosahedral
quasicrystals containing the desired cluster. Single-crystal X-ray diffraction data analysis
supplemented by electron density reconstruction using the maximum entropy method, showed
fine structural peculiarities, that is, smeared electron densities in correspondence to some
crystallographic sites. These characteristics have been studied through a comprehensive density
functional theory modeling based on the combination of point defects such as vacancies and
substitutions. It was confirmed that the structural disorder occurs in the shell enveloping the
classical Mackay cluster, so that the real structure can be viewed as an assemblage of slightly different, locally ordered, four shell
nanoclusters. Results obtained here open up broader perspectives for machine learning with the aim of designing novel materials in
the fruitful field of quasicrystals and their approximants. This might become an alternative and/or complementary way to the
electronic pseudogap tuning, often used before explorative synthesis.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
Intermetallics, quasicrystal approximant
Elenco autori:
P. Solokha, R.A. Eremin, T. Leisegang, D.M. Proserpio, T. Akhmetshina, A. Gurskaya, A. Saccone, S. De Negri
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