Segregation and Grain Boundary Energy in Alloys: A Phase Field Crystal Study

Physics – Condensed Matter – Materials Science

Scientific paper

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10 pages, 11 Figures

Scientific paper

This paper studies the role of segregation on grain boundary energy in alloys. Grain boundaries are simulated using a binary alloy phase field crystal model that incorporates atomic elasto-plastic effects on diffusional time scales. Analysis of grain boundaries at various concentrations, undercoolings below the solidus, and misorientations reveals that grain boundary energy versus misorientation is well described by a Read-Shockley model with an effective core energy and an elastic modulus that is related to concentration and temperature analytically through a one-mode approximation of the density field. This effective Read-Shockley theory is used to determine the degree of solute segregation versus misorientation and undercooling according to Gibbs Adsorption Theorem. Our results are in good agreement with direct simulations of the binary alloy PFC model. We also examine the Cottrell Atmosphere around a dislocation core and compare it to previous theoretical predictions.

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