Realistic grain boundaries in nanocrystalline thin films
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F25%3A00636940" target="_blank" >RIV/68081723:_____/25:00636940 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11320/25:10500638 RIV/00216305:26620/26:0198658
Result on the web
<a href="https://iopscience.iop.org/article/10.1088/1361-651X/ade551" target="_blank" >https://iopscience.iop.org/article/10.1088/1361-651X/ade551</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1088/1361-651X/ade551" target="_blank" >10.1088/1361-651X/ade551</a>
Alternative languages
Result language
angličtina
Original language name
Realistic grain boundaries in nanocrystalline thin films
Original language description
Molecular dynamics simulations were conducted to investigate the mechanical properties of nanocrystalline aluminum (Al) with grain sizes ranging from 10 to 22 nm. The grain size dependence of the elastic modulus, ultimate tensile strength, and engineering yield strength were analyzed. The experimental in-situ TEM values for modulus and strength are significantly lower than the simulated values using Voronoi tessellation. The grain boundaries (GBs) generated using traditional Voronoi tessellation are almost perfect, containing only geometrically necessary defects, which may not accurately represent the real material structures. To simulate more realistic GBs, we employed a melt–cool method to create initial polycrystalline samples and simulate more realistic GBs. In contrast to Voronoi-generated GBs, melt–cool GBs are less perfect and feature defects such as dislocations and vacancies within the grains. The grain size in the melt–cool method is controlled by the cooling rate, with faster cooling resulting in smaller grain sizes due to decreased recrystallization time. A comparison between the melt–cool and Voronoi tessellation random samples was performed. Although the melt–cool results remain higher than the experimental values, they show an apparent reduction compared to the Voronoi tessellation samples. This suggests that the more realistic grain-boundary structures produced by the melt–cool method better reflect the imperfections found in real materials, offering a closer match to experimental observations.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
<a href="/en/project/LUC24093" target="_blank" >LUC24093: Harnessing size effects for optimization of design and physical properties of nanostructured materials (NANOMAQ)</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Modelling and Simulation in Materials Science and Engineering
ISSN
0965-0393
e-ISSN
1361-651X
Volume of the periodical
33
Issue of the periodical within the volume
5
Country of publishing house
GB - UNITED KINGDOM
Number of pages
15
Pages from-to
055018
UT code for WoS article
001517762200001
EID of the result in the Scopus database
2-s2.0-105009383680