Realistic grain boundaries in nanocrystalline thin films

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/00216208:11320/25:10500638 RIV/00216305:26620/26:0198658

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Realistic grain boundaries in nanocrystalline thin films

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Realistic grain boundaries in nanocrystalline thin films

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

<a href="/cs/project/LUC24093" target="_blank" >LUC24093: Využití povrchových jevů pro optimalizaci přípravy a fyzikálních vlastností nanostrukturních materiálů (NANOMAQ)</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

Modelling and Simulation in Materials Science and Engineering

ISSN

0965-0393

e-ISSN

1361-651X

Svazek periodika

33

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

15

Strana od-do

055018

Kód UT WoS článku

001517762200001

EID výsledku v databázi Scopus

2-s2.0-105009383680