Program and the Book of Abstracts (PDF) - Mrs-serbia.org.rs

Tenth Young Researchers Conference – Materials Science and Engineering
December 21-23, 2011, Hall 2, SASA, Knez Mihailova 35 & 36, Belgrade, Serbia
IV/4
Ab initio study of electronic structure and hyperfine
interaction parameters in HfV2 and ZrV2 Laves phases
Jana Radaković
Laboratory of Nuclear and Plasma Physics, Institute of Nuclear Sciences “Vinča”,
Belgrade, Serbia
Using the augmented plane wave plus local orbitals method we have performed calculations on
C15 Laves phases HfV2 and ZrV2, within the framework of the density functional theory.
Optimized structure, electronic properties and electric field gradients (EFG) have been calculated.
In addition, supercell calculations of hyperfine interaction parameters at the nucleus positions of
181Ta and 111Cd were also carried out. Results for EFGs were compared with the available
experimental data from differential perturbed angular correlation (TDPAC) measurements in order
to elucidate the role played by 181Ta and 111Cd probes in TDPAC experiments.
IV/5
DFT investigation of intermetallic compounds
for hydrogen storage applications
Katarina Ćirić, Vasil Koteski
Laboratory for Nuclear and Plasma Physics, “Vinča” Institute of Nuclear Sciences,
Belgrade, Serbia
The intermetallic compounds formed as a combination of hydride-forming and hydride-nonforming
metals are the class of materials of special interest for hydrogen storage applications (solid
state hydrogen storage, nickel metal-hydride batteries...). In this work, the results of DFT based
calculations performed on intermetallic compounds of this type (with hydride forming metals being
Ti, Zr, Hf and hydride non-forming metals Ni, Fe) and their hydrides are presented. The electronic
structure and bonding in those materials as a function of composition and hydrogen content is
discussed. In addition, the correlation between theoretical findings and experimental results is
considered.
17