Original title: AB INITIO STUDY OF SILVER NANOPARTICLES, GRAIN BOUNDARIES AND THEIR \nQUADRUPLE JUNCTIONS
Authors: Polsterová, S. ; Všianská, Monika ; Friák, Martin ; Pizúrová, Naděžda ; Sokovnin, S. ; Šob, Mojmír
Document type: Papers
Conference/Event: NANOCON 2021 - International Conference on Nanomaterials - Research and Application /13./, Brno (CZ), 20211021
Year: 2021
Language: eng
Abstract: Motivated by our experimental research related to silver nanoparticles with various morphologies, we have employed quantum-mechanical calculations to provide our experiments with theoretical insight. We have computed properties of a 181-atom decahedral silver nanoparticle and two types of internal extended defects, -5(210) grain boundaries (GBs) and quadruple junctions (QJs) of these GBs. We have employed a supercell approach with periodic boundary conditions. Regarding the thermodynamic stability of the decahedral nanoparticle, its energy is higher than that of a defect-free face-centered cubic (fcc) Ag by 0.34 eV/atom. As far as the -5(210) GB is concerned, its energy amounts to 0.7 J/m2 and we predict that the studied GBs would locally expand the volume of the lattice. Importantly, the system with GBs is found rather close to the limit of mechanical stability. In particular, the computed value of the shear-related elastic constant C66 is as low as 9.4 GPa with the zero/negative value representing a mechanically unstable system. We thus predict that the -5(210) GBs may be prone to failure due to specific shearing deformation modes. The studied GBs have also the value of Poisson’s ratio for some loading directions close to zero. Next, we compare our results related solely to -5(210) GBs with those of a system where multiple intersecting -5(210) GBs form a network of quadruple junctions. The value of the critical elastic constant C66 is higher in this case, 13 GPa, and the mechanical stability is, therefore, better in the system with QJs.
Keywords: Elasticity; Grain boundaries; Junctions; Nanoparticles
Project no.: GC21-31852J (CEP)
Funding provider: GA ČR
Host item entry: NANOCON 2021 - Conference proceedings, ISBN 978-80-88365-00-6, ISSN 2694-930X

Institution: Institute of Physics of Materials AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: https://hdl.handle.net/11104/0335527

Permalink: http://www.nusl.cz/ntk/nusl-511543


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