Assessing grain boundary variability through phase field crystal simulations
Hallberg, Håkan LU
(2024)
In Physical Review Materials
8(11).
- Abstract
- Characterization of grain boundaries (GBs) typically focuses exclusively on ideal minimum-energy structures,
thus offering a limited perspective on the potential structural diversity and related property variations of GBs.
In this study, phase field crystal (PFC) simulations are employed to systematically explore alternative GB
states through γ -surface sampling. A large number of tilt and twist GBs are examined in both fcc and bcc
bicrystal structures. It is demonstrated that identifying variants in GB structure necessitates considering a set of
microscopic degrees of freedom (DOF), comprising the components of relative crystal translation, in addition
to the GB’s five macroscopic DOF. Taking GB energy and excess... (More) - Characterization of grain boundaries (GBs) typically focuses exclusively on ideal minimum-energy structures,
thus offering a limited perspective on the potential structural diversity and related property variations of GBs.
In this study, phase field crystal (PFC) simulations are employed to systematically explore alternative GB
states through γ -surface sampling. A large number of tilt and twist GBs are examined in both fcc and bcc
bicrystal structures. It is demonstrated that identifying variants in GB structure necessitates considering a set of
microscopic degrees of freedom (DOF), comprising the components of relative crystal translation, in addition
to the GB’s five macroscopic DOF. Taking GB energy and excess volume as examples of key GB properties, a
significant spread in GB energy is revealed, stemming from variations in the microscopic DOF, while maintaining
constant macroscopic DOF. In addition, the significant variations found in GB excess volume and energy when
GB variants are considered challenge the common assumption of a strong correlation between them. Taken
together, the findings underscore the importance of recognizing a range of GB structures and properties for
each macroscopic GB configuration, rather than relying on singular ideal minimum-energy GB structures, as is
usually done. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/dbbcf9a2-2437-4469-b614-f9e460ba7ae8
- author
- Hallberg, Håkan
LU
- organization
- publishing date
- 2024
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Physical Review Materials
- volume
- 8
- issue
- 11
- article number
- 113605
- publisher
- American Physical Society
- external identifiers
-
- scopus:85210324367
- ISSN
- 2475-9953
- DOI
- 10.1103/PhysRevMaterials.8.113605
- project
- eSSENCE@LU 10:1 - High-resolution computational modelling of domain formation in metal halide perovskite nanocomponents: Targeting next-generation solar energy technology
- Phase Field Crystal Modeling of Microstructure Mechanics
- language
- English
- LU publication?
- yes
- id
- dbbcf9a2-2437-4469-b614-f9e460ba7ae8
- date added to LUP
- 2024-11-26 11:15:04
- date last changed
- 2025-04-04 15:07:31
@article{dbbcf9a2-2437-4469-b614-f9e460ba7ae8,
abstract = {{Characterization of grain boundaries (GBs) typically focuses exclusively on ideal minimum-energy structures,<br/>thus offering a limited perspective on the potential structural diversity and related property variations of GBs.<br/>In this study, phase field crystal (PFC) simulations are employed to systematically explore alternative GB<br/>states through γ -surface sampling. A large number of tilt and twist GBs are examined in both fcc and bcc<br/>bicrystal structures. It is demonstrated that identifying variants in GB structure necessitates considering a set of<br/>microscopic degrees of freedom (DOF), comprising the components of relative crystal translation, in addition<br/>to the GB’s five macroscopic DOF. Taking GB energy and excess volume as examples of key GB properties, a<br/>significant spread in GB energy is revealed, stemming from variations in the microscopic DOF, while maintaining<br/>constant macroscopic DOF. In addition, the significant variations found in GB excess volume and energy when<br/>GB variants are considered challenge the common assumption of a strong correlation between them. Taken<br/>together, the findings underscore the importance of recognizing a range of GB structures and properties for<br/>each macroscopic GB configuration, rather than relying on singular ideal minimum-energy GB structures, as is<br/>usually done.}},
author = {{Hallberg, Håkan}},
issn = {{2475-9953}},
language = {{eng}},
number = {{11}},
publisher = {{American Physical Society}},
series = {{Physical Review Materials}},
title = {{Assessing grain boundary variability through phase field crystal simulations}},
url = {{http://dx.doi.org/10.1103/PhysRevMaterials.8.113605}},
doi = {{10.1103/PhysRevMaterials.8.113605}},
volume = {{8}},
year = {{2024}},
}