20.500.12556/RUL-136638 Crystal structure, microstructure and electronic properties of a newly discovered ternary phase in the Al-Cr-Sc system This study focused on the crystal and electronic structures of a newly discovered phase in the Al-Cr-Sc system. The latter two species do not mix in a binary alloy, but can be alloyed with aluminium in the vicinity of the Al$_{2−x}$Cr$_x$Sc composition, where 0.3 < x < 0.5. After preparation of the pure constituents via arc melting, high-temperature annealing at 990 °C for 240 h was required to achieve full mixing of the elements. A detailed characterisation of the crystal structure, alloy microstructure and stability was obtained using single-crystal X-ray diffraction (SCXRD) and powder X-ray diffraction (PXRD), in addition to transmission electron microscopy (TEM), especially in highangle annular dark-field scanning transmission electron microscopy (HAADF-STEM) mode, scanning electron microscopy (SEM) with energy-dispersive X-ray spectroscopy (EDXS) and differential scanning calorimetry (DSC) measurements. The crystal structure was refined to a hexagonal unit cell of the MgZn$_2$ type, space group no. 194, P6$_3$/mmc, which belongs to the Laves phases family. Special attention was paid to the occupancy of the crystallographic sites that were filled by both Cr and Al atoms. First-principles calculations based on the density functional theory (DFT) were performed to investigate the electronic structure of this ternary phase. The total density of states (DOS) exhibited a pronounced sp character, where a shallow pseudo-gap was visible 0.5 eV below the Fermi energy that brought a small but definite contribution to the thermodynamic stability of the compound. Al-Cr-Sc system Laves phase crystal structure refinement HAADF-STEM true false true Angleški jezik Ni določen Članek v reviji 2022-05-12 14:01:37 2022-05-12 14:01:38 2022-09-15 04:14:06 0000-00-00 00:00:00 2021 0 0 18 str. iss. 12, art. 1535 Vol. 11 2021 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 669 2073-4352 10.3390/cryst11121535 88540675 crystals-11-01535.pdf crystals-11-01535.pdf 1 43B4D22BE02EE65297F3AC9C79A0242A 21a42fc0bc9e4ccd06f7e5671ac8a34cc18cd95695d15449d103d1d8be577071 9e6f73e9-d1eb-11ec-8aca-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=156363 https://www.mdpi.com/2073-4352/11/12/1535 0 4b01c346-d1eb-11ec-8aca-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=156362 Fakulteta za kemijo in kemijsko tehnologijo Naravoslovnotehniška fakulteta 0 0 0