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.
Abstract. The miniature and low-power devices with long service life in hard operating conditions like the Carbon-14 beta-decay energy converters indeed as eternal resource for integrated MEMS and NEMS are considered. Authors discuss how to create the power supply for MEMS/NEMS devices, based on porous SiC/Si structure, which are tested to be used as the beta-decay energy converters of radioactive C-14 into electrical energy. This is based on the silicon carbide obtaining by self-organizing mono 3C-SiC endotaxy on the Si substrate. The new idea is the C-14 atoms including in molecules in the silicon carbide porous structure by this technology, which will increase the efficiency of the converter due to the greater intensity of electron-hole pairs generation rate in the space charge region. The synthesis of C-14 can be also performed by using the electronically controlled magneto-optic chamber.
We develop the description of a neutron generator construction for the synthesis of light nuclei. The design of the neutron generator with plasma target is given together with a description of the types of nuclear reactions that are implemented in it. The brief theoretical description of the ion multiphase flow in the synthesis generator is considered.
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