PHASE FIELD CRYSTAL STUDIES OF STRAIN-MEDIATED EFFECTS IN THE THERMODYNAMICS AND KINETICS OF INTERFACES

Abstract

<p>In this dissertation, the Phase Field Crystal (PFC) Method is used to study a number of problems in which interfaces and elastic effects play important roles in alloys. In particular, the three topics covered in this work are grain boundary thermodynamics in alloys, dislocation-mediated formation of clusters in binary and ternary alloys, and solutal effects in explosive crystallization. Physical phenomena associated with grain boundaries, such as Read-Shockley-like behaviour and Gibbs adsorp- tion theorem, were shown to be accurately captured in both PFC- and XPFC-type models. In fact, a connection between the solute segregation behaviour and physical properties of the system—such as energy of mixing, mismatch, and undercooling—were shown. Also, grain boundary premelting was investigated. It was shown how solute can change the disjoining potential of a grain boundary and a mechanism for hysteresis in grain boundary premelting was discussed. Regarding the phenomenon of cluster formation, a general coexistence approach and a nucleation-like approach were used to describe the mechanism consistently with observations; the process is facilitated by lowering the energy increase associated with it. The final phenomenon studied was explosive crystallization. It was shown that the temperature oscillations due to unsteady motion of an interface could be captured with PFC-type models and that this behaviour leaves patterns, such as solute traces, in the material. The versatility of this PFC formalism was demonstrated by capturing the underlying physics and elucidating the role of misfit strain in altering interface oscillations during explosive crystallization. Finally, it was demonstrated in all projects how PFC model parameters relate to coarse-grained material properties, thereby connecting these phenomena on larger scales to atomistic-scale properties.</p>