Publications

Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries

Darvishi Kamachali, R. and Kwiatkowski da Silva, A. and McEniry, E. and Ponge, D. and Gault, B. and Neugebauer, J. and Raabe, D.

NPJ COMPUTATIONAL MATERIALS
Volume: 6 Pages:
DOI: 10.1038/s41524-020-00456-7
Published: 2020

Abstract
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. © 2020, The Author(s).

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