J. Belošević–Čavor

Time-differential perturbed angular correlation (TDPAC) measurements have been carried out in stoichiometric ZrNi$_3$ and HfNi$_3$ intermetallic compounds using $^{181}$Ta probe in the temperature range 77-1073 K considering the immense technological applications of Zr-Ni and Hf-Ni intermetallic compounds. In ZrNi$_3$, four components due to the production of Zr$_2$Ni$_7$, Zr$_8$Ni$_{21}$, Zr$_7$Ni$_{10}$ and ZrNi$_3$ have been found at room temperature. The HfNi$_3$ sample produces five electric quadrupole interaction frequencies at room temperature. The phase HfNi$_3$ is strongly produced in stoichiometric sample of HfNi$_3$ where two non-equivalent Hf sites are found to be present. Besides this phase, two other phases due to Hf$_2$Ni$_7$ and Hf$_8$Ni$_{21}$ have been found but, we do not observe any phase due to Hf$_7$Ni$_{10}$. X-ray diffraction, TEM/energy dispersive X-ray spectroscopy (EDX) and TEM-selected area electron diffraction (SAED) measurements were used to further characterize the investigated materials and it was found that these results agree with the TDPAC results. In order to confirm findings from TDPAC measurements, density functional theory (DFT) based calculations of electric field gradients (EFG) and asymmetry parameters at the sites of $^{181}$Ta probe nucleus were performed. Our calculated results are found to be in excellent agreement with the experimental results.

Electric field gradient

Stoichiometry

Selected area diffraction

10.48550/arxiv.1703.10035

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Interstitial hydrogen in Laves phases – local electronic structure modifications from first-principles

RSC Advances (2014)

Jana Radaković Katarina Batalović Ivan Mađarević J. Belošević–Čavor

Understanding the microscopic aspect of the hydride formation process provides an insight into the experimentally observed properties of prospective hydrogen storage materials.

Laves phase

10.1039/c4ra09082a

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Citations (8)

Ab initio studies of the structural, elastic, electronic and thermal properties of NiTi2 intermetallic

Journal of Physics and Chemistry of Solids (2015)

Dragan Toprek J. Belošević–Čavor V. Koteski

Debye model

WIEN2k

Lattice constant

Shear modulus

Poisson's ratio

Density of states

10.1016/j.jpcs.2015.05.019

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Experimental and theoretical investigation of new hypervalent molecules LinF (n=2–4)

Chemical Physics Letters (2007)

Suzana Veličković V. Koteski J. Belošević–Čavor Vesna Djordjević Jelena Cvetićanin

Hypervalent molecule

10.1016/j.cplett.2007.09.082

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Citations (63)

Structure identification and site preference of Ta and Cd in Ti–Pd alloys: A first-principle study

Solid State Communications (2012)

J. Belošević–Čavor V. Koteski Jana Radaković

Orthorhombic crystal system

Lattice (music)

10.1016/j.ssc.2012.03.039

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Structure and electronic properties ofMo3Pt,MoPt2, and Physical Review B (2008)

Marija Stojković V. Koteski J. Belošević–Čavor B. Cekić Dragica Lj. Stojić

Ab initio calculations of the structural and electronic properties of ${\text{Mo}}_{3}\text{Pt}$, ${\text{MoPt}}_{2}$, and ${\text{MoPt}}_{3}$ are presented. In particular, the enthalpy of formation of the investigated intermetallics is considered and their bonding properties, as obtained from the atoms in molecules theory, are analyzed. The results are discussed in view of the potential application of these systems as cathode materials in the process of electrocatalytic production of hydrogen. Our calculations predict ${\text{MoPt}}_{3}$ to be the best catalyst, which is in agreement with experimental trends.

10.1103/physrevb.77.193111

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Citations (15)

J. Belošević–Čavor

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