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
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
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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
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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
CST - Celostátní akce
UT code for WoS article
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