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AB INITIO STUDY OF SILVER NANOPARTICLES, GRAIN BOUNDARIES AND THEIR QUADRUPLE JUNCTIONS

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F21%3A00128617" target="_blank" >RIV/00216224:14310/21:00128617 - isvavai.cz</a>

  • Result on the web

    <a href="https://doi.org/10.37904/nanocon.2021.4365" target="_blank" >https://doi.org/10.37904/nanocon.2021.4365</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.37904/nanocon.2021.4365" target="_blank" >10.37904/nanocon.2021.4365</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    AB INITIO STUDY OF SILVER NANOPARTICLES, GRAIN BOUNDARIES AND THEIR QUADRUPLE JUNCTIONS

  • Original language description

    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.

  • Czech name

  • Czech description

Classification

  • Type

    D - Article in proceedings

  • CEP classification

  • OECD FORD branch

    20501 - Materials engineering

Result continuities

  • Project

    Result was created during the realization of more than one project. More information in the Projects tab.

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2021

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Article name in the collection

    13th International Conference on Nanomaterials - Research and Application, NANOCON 2021

  • ISBN

    9788088365006

  • ISSN

    2694-930X

  • e-ISSN

  • Number of pages

    7

  • Pages from-to

    344-350

  • Publisher name

    TANGER Ltd

  • Place of publication

    Ostrava

  • Event location

    Brno

  • Event date

    Oct 20, 2021

  • Type of event by nationality

    CST - Celostátní akce

  • UT code for WoS article