Edge- and vertex-originated differences between nanoparticles and nanovoids: A density functional theory study of face-centered-cubic Al

Ishii, Akio

Computational Materials Science, 2025, 246, 113342

Number of Access:272（2025-08-29 05:24 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/97905

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Title
Edge- and vertex-originated differences between nanoparticles and nanovoids: A density functional theory study of face-centered-cubic Al
Creator
NRID
1000080773340 1000080773340
ORCID
0000-0002-9369-6259 0000-0002-9369-6259
researchmap permalink
a_ishii a_ishii
Scopus Author ID
7201558020 7201558020
CreatorName
Ishii, Akio
Subject
Atomistic simulation
Density functional theory
Nanoparticle
Nanovoid
Description
Ishii A. Edge- and vertex-originated differences between nanoparticles and nanovoids: A density functional theory study of face-centered-cubic Al. Computational Materials Science 246, 113342 (2025); https://doi.org/10.1016/j.commatsci.2024.113342.
Abstract
The differences between nanoparticles and nanovoids cannot be clearly distinguished energetically using conventional comparisons based on the surface energies of these species. For example, nanoparticles and nanovoids with the same volume and shape are considered energetically equivalent to the conventional Wulff construction, and so the difference in their morphology cannot be evaluated. This can be attributed to fact that using such approaches, the effects of excess defects, edges, and vertices in nanoparticles and nanovoids are typically ignored. In this study, we investigated the energetic differences between face-centered-cubic (FCC) nanoparticles of Al and nanovoids in bulk FCC Al structure with conventional truncated octahedral shapes by calculating the excess energies attributed to their edges, vertices, and sizes. This was achieved using density functional theory calculations and our previously reported method for evaluating the effects of edges and vertices. The morphological differences between the nanoparticles and nanovoids were also discussed based on the obtained results.
Publisher
Elsevier B.V.
Source Title
Computational Materials Science
Volume (Issue)
246
Page
113342
Date of Issued
2025-01-01
Language
English
Handle URL
https://hdl.handle.net/11094/97905
PISSN
09270256
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DOI (Publisher Version)
https://doi.org/10.1016/j.commatsci.2024.113342
Access Rights
open access
CopyRight
This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
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Category
学術雑誌論文 Journal Article