Microscopic Treatment of Solute Trapping and Drag

Abstract

The long wavelength limit of a recent microscopic phase field crystal (PFC) theory of a binary alloy mix- ture is used to derive an analytical approximation for the segregation coefficient as a function of the interface velocity, and relate it to the two-point correlation function of the liquid and the thermodynamic properties of solid and liquid phases. Our results offer the first analytic derivation of solute segregation and solute drag de- rived from a microscopic model, and analytically support recent molecular dynamics and fully numerical PFC simulations. Our analytical result also provides an independent framework, motivated from classical density functional theory, from which to elucidate the fundamental nature of solute drag, which is still highly contested in the literature.

References in corpus (6)

• Phase-field Crystals with Elastic Interactions
• Phase-field crystal study of grain-boundary premelting
• Renormalization group theory for the phase field crystal equation
• Phase field crystal dynamics for binary systems: Derivation from dynamical density functional theory, amplitude equation formalism, and applications to alloy heterostructures
• Adaptive mesh computation of polycrystalline pattern formation using a renormalization-group reduction of the phase-field crystal model
• A Phase Field Crystal Study of Solute Trapping