Grain Size-Dependent Thermal Expansion of Nanocrystalline Metals
(2023) In Materials 16(14).- Abstract
- In the present work, we have used classical molecular dynamics and quantum mechanical density functional theory modeling to investigate the grain size-dependent thermal expansion coefficient (CTE) of nanocrystalline Cu. We find that the CTE increases by up to 20% with a gradually decreasing grain size. This behavior emerges as a result of the increased population of occupied anti-bonding states and bond order variation in the grain boundary regions, which contribute to the reduced resistance against thermally-induced bond stretching and dictate the thermal expansion behavior in the small grain size limit. As a part of the present work, we have established a procedure to produce ab initio thermal expansion maps that can be used for the... (More)
- In the present work, we have used classical molecular dynamics and quantum mechanical density functional theory modeling to investigate the grain size-dependent thermal expansion coefficient (CTE) of nanocrystalline Cu. We find that the CTE increases by up to 20% with a gradually decreasing grain size. This behavior emerges as a result of the increased population of occupied anti-bonding states and bond order variation in the grain boundary regions, which contribute to the reduced resistance against thermally-induced bond stretching and dictate the thermal expansion behavior in the small grain size limit. As a part of the present work, we have established a procedure to produce ab initio thermal expansion maps that can be used for the prediction of the grain size-dependent CTE. This can serve as a modeling tool, e.g., to explore the impact of grain boundary impurity segregation on the CTE. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/c006eee7-4123-450a-8633-5e079ddfea92
- author
- Olsson, Pär LU ; Awala, Ibrahim ; Holmberg-Kasa, Jacob LU ; Krause, Andreas ; Tidefelt, Mattias ; Vigstrand, Oscar and Music, Denis
- organization
- publishing date
- 2023-07-16
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Materials
- volume
- 16
- issue
- 14
- article number
- 5032
- pages
- 13 pages
- publisher
- MDPI AG
- external identifiers
-
- scopus:85166201596
- pmid:37512306
- ISSN
- 1996-1944
- DOI
- 10.3390/ma16145032
- language
- English
- LU publication?
- yes
- id
- c006eee7-4123-450a-8633-5e079ddfea92
- date added to LUP
- 2023-09-26 19:44:26
- date last changed
- 2023-09-29 03:00:03
@article{c006eee7-4123-450a-8633-5e079ddfea92,
abstract = {{In the present work, we have used classical molecular dynamics and quantum mechanical density functional theory modeling to investigate the grain size-dependent thermal expansion coefficient (CTE) of nanocrystalline Cu. We find that the CTE increases by up to 20% with a gradually decreasing grain size. This behavior emerges as a result of the increased population of occupied anti-bonding states and bond order variation in the grain boundary regions, which contribute to the reduced resistance against thermally-induced bond stretching and dictate the thermal expansion behavior in the small grain size limit. As a part of the present work, we have established a procedure to produce ab initio thermal expansion maps that can be used for the prediction of the grain size-dependent CTE. This can serve as a modeling tool, e.g., to explore the impact of grain boundary impurity segregation on the CTE.}},
author = {{Olsson, Pär and Awala, Ibrahim and Holmberg-Kasa, Jacob and Krause, Andreas and Tidefelt, Mattias and Vigstrand, Oscar and Music, Denis}},
issn = {{1996-1944}},
language = {{eng}},
month = {{07}},
number = {{14}},
publisher = {{MDPI AG}},
series = {{Materials}},
title = {{Grain Size-Dependent Thermal Expansion of Nanocrystalline Metals}},
url = {{https://lup.lub.lu.se/search/files/159582754/Olsson_2023c.pdf}},
doi = {{10.3390/ma16145032}},
volume = {{16}},
year = {{2023}},
}