Inclination-dependent shear-coupling and energy anisotropy in FCC tilt grain boundaries
Blixt, Kevin LU and Hallberg, Håkan LU
(2026)
In Acta Materialia
315.
- Abstract
Inclination-dependent grain boundary (GB) energy and shear-coupled motion are studied for [001] and [111] tilt GBs in face-centered cubic materials using three-dimensional (3D) phase field crystal (PFC) simulations. A large dataset spanning misorientation and inclination space is systematically generated to evaluate trends in GB energy and shear-coupling. GB energy variations broadly follow ideal faceting and predictions by existing models. The shear-coupling response shows strong dependence on crystallography and GB inclination. Comparisons based on different domain sizes indicate that significant structural differences, including facets of different sizes, do not necessarily produce large variations in shear-coupling behavior. The... (More)
Inclination-dependent grain boundary (GB) energy and shear-coupled motion are studied for [001] and [111] tilt GBs in face-centered cubic materials using three-dimensional (3D) phase field crystal (PFC) simulations. A large dataset spanning misorientation and inclination space is systematically generated to evaluate trends in GB energy and shear-coupling. GB energy variations broadly follow ideal faceting and predictions by existing models. The shear-coupling response shows strong dependence on crystallography and GB inclination. Comparisons based on different domain sizes indicate that significant structural differences, including facets of different sizes, do not necessarily produce large variations in shear-coupling behavior. The results also demonstrate the applicability of 3D PFC modeling for systematic studies of inclination-dependent GB properties, extending previous two-dimensional PFC studies.
(Less)
- author
- Blixt, Kevin
LU
and Hallberg, Håkan
LU
- organization
- publishing date
- 2026
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- Faceting, Grain boundaries, Interface structure, Phase field crystal, Shear-coupling
- in
- Acta Materialia
- volume
- 315
- article number
- 122379
- pages
- 11 pages
- publisher
- Elsevier
- external identifiers
-
- scopus:105040759696
- ISSN
- 1873-2453
- DOI
- 10.1016/j.actamat.2026.122379
- project
- Phase Field Crystal Modeling of Microstructure Mechanics
- High-resolution computational modeling of perovskite nanostructures for solar energy applications
- language
- English
- LU publication?
- yes
- id
- dfd118f2-892e-4621-82b9-0df150b8ff24
- date added to LUP
- 2026-06-04 11:04:31
- date last changed
- 2026-08-10 12:14:29
@article{dfd118f2-892e-4621-82b9-0df150b8ff24,
abstract = {{<p>Inclination-dependent grain boundary (GB) energy and shear-coupled motion are studied for [001] and [111] tilt GBs in face-centered cubic materials using three-dimensional (3D) phase field crystal (PFC) simulations. A large dataset spanning misorientation and inclination space is systematically generated to evaluate trends in GB energy and shear-coupling. GB energy variations broadly follow ideal faceting and predictions by existing models. The shear-coupling response shows strong dependence on crystallography and GB inclination. Comparisons based on different domain sizes indicate that significant structural differences, including facets of different sizes, do not necessarily produce large variations in shear-coupling behavior. The results also demonstrate the applicability of 3D PFC modeling for systematic studies of inclination-dependent GB properties, extending previous two-dimensional PFC studies.</p>}},
author = {{Blixt, Kevin and Hallberg, Håkan}},
issn = {{1873-2453}},
keywords = {{Faceting; Grain boundaries; Interface structure; Phase field crystal; Shear-coupling}},
language = {{eng}},
publisher = {{Elsevier}},
series = {{Acta Materialia}},
title = {{Inclination-dependent shear-coupling and energy anisotropy in FCC tilt grain boundaries}},
url = {{http://dx.doi.org/10.1016/j.actamat.2026.122379}},
doi = {{10.1016/j.actamat.2026.122379}},
volume = {{315}},
year = {{2026}},
}