An atomistic gateway into capturing twin nucleation in crystal plasticity

Capturing twin nucleation in crystal plasticity is a long-standing problem due to its localisation and site sensitivity. Quantifying local energy to induce a stable twin is a unique challenge and profoundly informs the microstructural evolution. We performed nudged elastic band atomistic calculation...

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Bibliographic Details
Published in:Philosophical magazine letters 2020-08, Vol.100 (8), p.375-385
Main Authors: Giri, Deepesh, ElKadiri, Haitham, Limmer, Krista R., Barrett, Christopher D.
Format: Article
Language:English
Subjects:
Atomic structure
Boundary conditions
defects
Energy
energy barrier
Gaging
molecular dynamics Simulations
NEB
Nucleation
Plastic properties
Twinning
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Summary:Capturing twin nucleation in crystal plasticity is a long-standing problem due to its localisation and site sensitivity. Quantifying local energy to induce a stable twin is a unique challenge and profoundly informs the microstructural evolution. We performed nudged elastic band atomistic calculations identifying minimum energy path and activation energy for twin nucleation. This enables gauging the transformations from an initial state without twins to a final state with twins under various boundary conditions. The role of stress and atomic structure in twinning can be understood by the minimum energy path, energy barrier and relaxed energy.
ISSN:0950-0839
1362-3036
DOI:10.1080/09500839.2020.1774932