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  • Darvishi Kamachali, Reza (1)
  • Gault, B. (1)
  • McEniry, E. (1)
  • Neugebauer, J. (1)
  • Raabe, D. (1)
  • da Silva, A. (1)

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  • Densty-based Thermodynamics (1)
  • Grain Boundary Spinodal (1)
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  • 5 Werkstofftechnik (1)
  • 5.2 Experimentelle und modellbasierte Werkstoffmechanik (1)

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Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries (2020)
Darvishi Kamachali, Reza ; da Silva, A. ; McEniry, E. ; Gault, B. ; Neugebauer, J. ; Raabe, D.
Segregation to grain boundaries affects their cohesion, corrosion, and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregation and low-dimensional phase separation at grain boundaries, here, we apply a density-based phase-field model. The current model describes the grain-boundary thermodynamic properties based on available bulk thermodynamic data, while the grain-boundary-density profile is obtained using atomistic simulations. To benchmark the performance of the model, Mn grain-boundary segregation in the Fe–Mn system is studied. 3D simulation results are compared against atom probe tomography measurements conducted for three alloy compositions. We show that a continuous increase in the alloy composition results in a discontinuous jump in the segregation isotherm. The jump corresponds to a spinodal Phase separation at grain boundary. For alloy compositions above the jump, we reveal an interfacial transient spinodal phase separation. The transient spinodal phenomenon opens opportunities for knowledge-based microstructure design through the chemical manipulation of grain boundaries. The proposed density-based model provides a powerful tool to study thermodynamics and kinetics of segregation and phase changes at grain boundaries.
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