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Phase field crystal modeling of grain boundary migration : Mobility, energy and structural variability

Blixt, Kevin H. LU and Hallberg, Håkan LU orcid (2025) In Acta Materialia 297.
Abstract

Phase field crystal (PFC) modeling is employed to investigate the migration dynamics of FCC and BCC symmetric tilt grain boundaries (GBs) under an applied artificial driving pressure. The evolution of GB position, velocity, mobility, structure and energy is tracked to explore the interdependencies of these quantities. The use of PFC permits simulations with atom scale spatial resolution over extended migration distances, beyond what is readily achievable using molecular dynamics (MD) simulation. Consistent with MD-based data in the literature, the PFC results reveal a nonlinear dependence of GB mobility on driving pressure. Additionally, GB mobility exhibits a nonlinear dependence on misorientation, which correlates with energy... (More)

Phase field crystal (PFC) modeling is employed to investigate the migration dynamics of FCC and BCC symmetric tilt grain boundaries (GBs) under an applied artificial driving pressure. The evolution of GB position, velocity, mobility, structure and energy is tracked to explore the interdependencies of these quantities. The use of PFC permits simulations with atom scale spatial resolution over extended migration distances, beyond what is readily achievable using molecular dynamics (MD) simulation. Consistent with MD-based data in the literature, the PFC results reveal a nonlinear dependence of GB mobility on driving pressure. Additionally, GB mobility exhibits a nonlinear dependence on misorientation, which correlates with energy variations observed in the migrating GBs. These energy variations also align with GB energy fluctuations associated with structural multiplicities in static boundaries, as recently demonstrated by the authors using PFC in Hallberg and Blixt (2024). Notably, the relation between GB mobility and minimum GB energy transitions between different types of covariance in different pressure regimes. These findings provide new insights into the complex mechanisms governing GB migration and demonstrate the capability of PFC modeling as a tool to capture GB dynamics beyond the time scale limitations of conventional MD simulations.

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author
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type
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publication status
published
subject
keywords
Grain boundaries (GBs), Grain boundary energy, Grain boundary migration, Phase field crystal modeling, Phase field modeling, Grain boundaries, Phase field crystal, Grain boundary energy, Grain boundary mobility, Crystal structure, Simulation, Computational materials science, Computational physics
in
Acta Materialia
volume
297
article number
121318
pages
12 pages
publisher
Elsevier
external identifiers
  • scopus:105011530455
ISSN
1359-6454
DOI
10.1016/j.actamat.2025.121318
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
additional info
Publisher Copyright: © 2025 The Authors
id
bbf037b5-b627-4d52-a539-8c8a9987531b
date added to LUP
2025-08-06 19:47:24
date last changed
2025-08-13 10:29:31
@article{bbf037b5-b627-4d52-a539-8c8a9987531b,
  abstract     = {{<p>Phase field crystal (PFC) modeling is employed to investigate the migration dynamics of FCC and BCC symmetric tilt grain boundaries (GBs) under an applied artificial driving pressure. The evolution of GB position, velocity, mobility, structure and energy is tracked to explore the interdependencies of these quantities. The use of PFC permits simulations with atom scale spatial resolution over extended migration distances, beyond what is readily achievable using molecular dynamics (MD) simulation. Consistent with MD-based data in the literature, the PFC results reveal a nonlinear dependence of GB mobility on driving pressure. Additionally, GB mobility exhibits a nonlinear dependence on misorientation, which correlates with energy variations observed in the migrating GBs. These energy variations also align with GB energy fluctuations associated with structural multiplicities in static boundaries, as recently demonstrated by the authors using PFC in Hallberg and Blixt (2024). Notably, the relation between GB mobility and minimum GB energy transitions between different types of covariance in different pressure regimes. These findings provide new insights into the complex mechanisms governing GB migration and demonstrate the capability of PFC modeling as a tool to capture GB dynamics beyond the time scale limitations of conventional MD simulations.</p>}},
  author       = {{Blixt, Kevin H. and Hallberg, Håkan}},
  issn         = {{1359-6454}},
  keywords     = {{Grain boundaries (GBs); Grain boundary energy; Grain boundary migration; Phase field crystal modeling; Phase field modeling; Grain boundaries; Phase field crystal; Grain boundary energy; Grain boundary mobility; Crystal structure; Simulation; Computational materials science; Computational physics}},
  language     = {{eng}},
  month        = {{09}},
  publisher    = {{Elsevier}},
  series       = {{Acta Materialia}},
  title        = {{Phase field crystal modeling of grain boundary migration : Mobility, energy and structural variability}},
  url          = {{http://dx.doi.org/10.1016/j.actamat.2025.121318}},
  doi          = {{10.1016/j.actamat.2025.121318}},
  volume       = {{297}},
  year         = {{2025}},
}