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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F21%3A00563621" target="_blank" >RIV/68081723:_____/21:00563621 - isvavai.cz</a>

Result on the web

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

Result language

angličtina

Original language name

AB INITIO STUDY OF SILVER NANOPARTICLES, GRAIN BOUNDARIES AND THEIR nQUADRUPLE 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

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Czech description

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Type

D - Article in proceedings

CEP classification

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OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

<a href="/en/project/GC21-31852J" target="_blank" >GC21-31852J: Properties of Nanopowders Prepared by a Pulsed Electron Beam Method in a Low-Pressure Gas</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2021

Confidentiality

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

Article name in the collection

NANOCON Conference Proceedings - International Conference on Nanomaterials

ISBN

978-80-88365-00-6

ISSN

2694-930X

e-ISSN

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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

WRD - Celosvětová akce

UT code for WoS article

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