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Ab Initio Study of Interfaces in Ag and Ni Decahedron Nanoparticles

Název česky Ab initio vypočty rozhraní dekahedralních nanočástic Ag a Ni


Druh Konferenční abstrakty
Fakulta / Pracoviště MU

Přírodovědecká fakulta

Popis 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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