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Grain rotation during grain growth : A 3D phase field crystal study

Hallberg, Håkan LU orcid and Blixt, Kevin LU (2026) In IOP Conference Series: Materials Science and Engineering 1350.
Abstract
Grain rotation under concurrent grain boundary (GB) migration can be observed in experiments, but poses a challenge in simulations. The need to resolve atom-scale structures while tracing GB migration over extended time scales defy most modeling approaches, including molecular dynamics (MD). In this work, phase field crystal (PFC) modeling is adopted as it permits the required combination of high spatial resolution and extended time spans, orders of magnitude longer than what is feasible in MD. The possibility to trace grain rotation by PFC is demonstrated and it is shown that grain rotation is increasingly pronounced as the grain size is reduced and while misorientation is small. In contrast, grains demarcated by high-angle GBs exhibit... (More)
Grain rotation under concurrent grain boundary (GB) migration can be observed in experiments, but poses a challenge in simulations. The need to resolve atom-scale structures while tracing GB migration over extended time scales defy most modeling approaches, including molecular dynamics (MD). In this work, phase field crystal (PFC) modeling is adopted as it permits the required combination of high spatial resolution and extended time spans, orders of magnitude longer than what is feasible in MD. The possibility to trace grain rotation by PFC is demonstrated and it is shown that grain rotation is increasingly pronounced as the grain size is reduced and while misorientation is small. In contrast, grains demarcated by high-angle GBs exhibit negligible rotation during migration. The ability of small grains to rotate is shown to depend on the extent of GB dislocation reactions. The results also highlight that classical grain growth kinetics fail to apply under rotation of small grains with low-angle GBs. (Less)
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author
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publishing date
type
Contribution to journal
publication status
published
subject
in
IOP Conference Series: Materials Science and Engineering
volume
1350
article number
012027
pages
6 pages
publisher
IOP Publishing
ISSN
1757-899X
DOI
10.1088/1757-899X/1350/1/012027
project
Phase Field Crystal Modeling of Microstructure Mechanics
language
English
LU publication?
yes
id
9f80891c-104d-4c54-bbba-83a9eac433c8
date added to LUP
2026-09-22 12:24:39
date last changed
2026-09-29 14:54:44
@article{9f80891c-104d-4c54-bbba-83a9eac433c8,
  abstract     = {{Grain rotation under concurrent grain boundary (GB) migration can be observed in experiments, but poses a challenge in simulations. The need to resolve atom-scale structures while tracing GB migration over extended time scales defy most modeling approaches, including molecular dynamics (MD). In this work, phase field crystal (PFC) modeling is adopted as it permits the required combination of high spatial resolution and extended time spans, orders of magnitude longer than what is feasible in MD. The possibility to trace grain rotation by PFC is demonstrated and it is shown that grain rotation is increasingly pronounced as the grain size is reduced and while misorientation is small. In contrast, grains demarcated by high-angle GBs exhibit negligible rotation during migration. The ability of small grains to rotate is shown to depend on the extent of GB dislocation reactions. The results also highlight that classical grain growth kinetics fail to apply under rotation of small grains with low-angle GBs.}},
  author       = {{Hallberg, Håkan and Blixt, Kevin}},
  issn         = {{1757-899X}},
  language     = {{eng}},
  month        = {{09}},
  publisher    = {{IOP Publishing}},
  series       = {{IOP Conference Series: Materials Science and Engineering}},
  title        = {{Grain rotation during grain growth : A 3D phase field crystal study}},
  url          = {{http://dx.doi.org/10.1088/1757-899X/1350/1/012027}},
  doi          = {{10.1088/1757-899X/1350/1/012027}},
  volume       = {{1350}},
  year         = {{2026}},
}