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@inproceedings{2254786,
author = {Polsterová, Svatava and Všianská, Monika and Friák, Martin and Pizúrová, Naděžda and Sokovnin, Sergey and Šob, Mojmír},
address = {Ostrava},
booktitle = {13th International Conference on Nanomaterials - Research and Application, NANOCON 2021},
doi = {http://dx.doi.org/10.37904/nanocon.2021.4365},
keywords = {Nanoparticles; silver; grain boundaries; junctions; quantum-mechanical calculations; elasticity},
howpublished = {tištěná verze "print"},
language = {eng},
location = {Ostrava},
isbn = {978-80-88365-00-6},
pages = {344-350},
publisher = {TANGER Ltd},
title = {AB INITIO STUDY OF SILVER NANOPARTICLES, GRAIN BOUNDARIES AND THEIR QUADRUPLE JUNCTIONS},
url = {https://doi.org/10.37904/nanocon.2021.4365},
year = {2021}
}
TY - JOUR
ID - 2254786
AU - Polsterová, Svatava - Všianská, Monika - Friák, Martin - Pizúrová, Naděžda - Sokovnin, Sergey - Šob, Mojmír
PY - 2021
TI - AB INITIO STUDY OF SILVER NANOPARTICLES, GRAIN BOUNDARIES AND THEIR QUADRUPLE JUNCTIONS
PB - TANGER Ltd
CY - Ostrava
SN - 9788088365006
KW - Nanoparticles
KW - silver
KW - grain boundaries
KW - junctions
KW - quantum-mechanical calculations
KW - elasticity
UR - https://doi.org/10.37904/nanocon.2021.4365
N2 - 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, 𝛴5(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 𝛴5(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 𝛴5(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 𝛴5(210) GBs with those of a system where multiple intersecting 𝛴5(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.
ER -
POLSTEROVÁ, Svatava, Monika VŠIANSKÁ, Martin FRIÁK, Naděžda PIZÚROVÁ, Sergey SOKOVNIN a Mojmír ŠOB. AB INITIO STUDY OF SILVER NANOPARTICLES, GRAIN BOUNDARIES AND THEIR QUADRUPLE JUNCTIONS. In \textit{13th International Conference on Nanomaterials - Research and Application, NANOCON 2021}. Ostrava: TANGER Ltd, 2021, s.~344-350. ISBN~978-80-88365-00-6. Dostupné z: https://dx.doi.org/10.37904/nanocon.2021.4365.
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