Publication details

Ab Initio Study of Interfaces in Ag and Ni Decahedron Nanoparticles

Authors

POLSTEROVÁ Svatava VŠIANSKÁ Monika FRIÁK Martin ŠOB Mojmír SOPOUŠEK Jiří

Year of publication 2016
Type Conference abstract
MU Faculty or unit

Faculty of Science

Citation
Attached files
Description We present results of quantum-mechanical study of structural, energetic and elastic properties of extended defects related to pentamerous-symmetry decahedron nanoparticles formed by nonmagnetic Ag and ferromagnetic Ni. Despite the complexity of decahedral shape, these nanoparticles are often observed in fcc metal particles under 50 nm. We determine surface energies of both metals for different crystallographic orientations together with the grain-boundary/quadruple-junction energies in case of the ?3(111){110} grain boundary and a quadruple junction of ?5(210) boundaries. These thermodynamic properties as well as structural and anisotropic-elastic properties are predicted by means of state-of-the-art density functional theory (DFT) ab initio calculations. Complementarily to studying individual extended defects separately, we also simulated decahedron nanoparticles containing a number of mutually interacting extended defects. These simulations have been performed for a number of nanoparticles with different sizes.
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