Separated Zn cluster entities unexpectedly occur in the solid-state structure of Mn Ga Zn (the central building block is shown). They correspond to centered cuboctahedra, that is, small volumes of face-centered cubic metal. The intriguing segregation of Ga and Zn atoms in Mn Ga Zn was verfied by Rietveld refinement of neutron powder diffraction data.
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Faraday Discuss
October 2024
Dept. of Mechanical Engineering, Massachusetts Institute of Technology, 77 Mass Ave., Cambridge, USA.
How might one embed a chemist's knowledge into an automated materials-discovery pipeline? In generative design for inorganic crystalline materials, generating candidate compounds is no longer a bottleneck - there are now synthetic datasets of millions of compounds. However, weeding out unsynthesizable or difficult to synthesize compounds remains an outstanding challenge. Post-generation "filters" have been proposed as a means of embedding human domain knowledge, either in the form of scientific laws or rules of thumb.
View Article and Find Full Text PDFSci Rep
March 2024
Institute of Materials Science and Technology E308, TU Wien, Gumpendorferstrasse 7, 1060, Vienna, Austria.
To quickly screen for single-phased multi-principal-element materials, a so-called entropy forming ability (EFA) parameter is sometimes used as a descriptor. The larger the EFA, the larger is the propensity to form a single-phase structure. We have investigated this EFA descriptor with atomic relaxations in special-quasi-random structures and discovered that the EFA correlates inversely with the lattice distortion.
View Article and Find Full Text PDFMaterials (Basel)
November 2022
Laboratoire des Sciences des Procédés et des Matériaux (UPR3407), CNRS-USPN, 93430 Villetaneuse, France.
The present work concerns the intermetallic compound (IMC) existing in the Ag-Sn system and its potential use in electronics as attachment materials allowing the adhesion of the chip to the substrate forming the power module. First, we present the synthesis protocol in polyol medium of a compound with the chemical formula AgSn belonging to the solid solution of composition located between 9 and 16 at.% Sn, known as solid solution ζ (or ζ-AgSn).
View Article and Find Full Text PDFInorg Chem
June 2022
Institut Jean Lamour, Université de Lorraine, CNRS, UMR 7198, 2 allée André Guinier, BP 50840, F-54000 Nancy, France.
A binary phase with AlIr composition has been discovered in the Al-Ir binary system. Single-crystal X-ray diffraction analysis reveals that it crystallizes in the trigonal space group 31 with the unit cell parameters = 12.8802(2) Å and = 9.
View Article and Find Full Text PDFJ Phys Condens Matter
October 2021
School of Physical Sciences, Indian Association for the Cultivation of Science, 2A & B Raja S. C. Mullick Road, Jadavpur, Kolkata 700 032, India.
Heusler compounds are a large group of intermetallic compositions with versatile material properties. In recent times, they are found to be important for their practical applications in the fields of spintronics and shape memory effect. Interestingly, their physical properties can be easily tuned by varying the valence electron concentration through proper doping and substitution.
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