CiteULike: softsimus Stefanovic

Using the phase-field crystal method in the multi-scale modeling of microstructure evolution

N Provatas — 2008-05-03T14:10:04-00:00

JOM Journal of the Minerals, Metals and Materials Society, Vol. 59, No. 7. (July 2007), pp. 83-90.

Abstract The phase-field-crystal method is a new modeling technique that incorporates the periodic nature of a crystal lattice by considering a free energy functional that is minimized by periodic density fields. This simple approach naturally incorporates elastic and plastic deformations and multiple crystal orientations and can be used to study a host of important material processing phenomena, including grain growth, dendritic and eutectic solidification, and epitaxial growth. This paper reviews the phase-field-crystal formalism and its use in modeling of microstructure evolution in pure and binary alloy systems.

Phase-Field Crystals with Elastic Interactions

Peter Stefanovic — 2008-02-01T03:49:47-00:00

Physical Review Letters, Vol. 96, No. 22. (2006)

We report on a novel extension of the recently introduced phase-field crystal (PFC) method [Elder et al., Phys. Rev. Lett. 88, 245701 (2002)], which incorporates elastic interactions as well as crystal plasticity and diffusive dynamics. In our model, elastic interactions are mediated through wave modes that propagate on time scales many orders of magnitude slower than atomic vibrations but still much faster than diffusive time scales. This allows us to preserve the quintessential advantage of the PFC model: the ability to simulate atomic-scale interactions and dynamics on time scales many orders of magnitude longer than characteristic vibrational time scales. We demonstrate the two different modes of propagation in our model and show that simulations of grain growth and elastoplastic deformation are consistent with the microstructural properties of nanocrystals.

Phase-field crystal modeling and classical density functional theory of freezing

KR Elder — 2008-02-01T03:44:02-00:00

Physical Review B (Condensed Matter and Materials Physics), Vol. 75, No. 6. (2007)

In this paper the relationship between the classical density functional theory of freezing and phase-field modeling is examined. More specifically a connection is made between the correlation functions that enter density functional theory and the free energy functionals used in phase-field crystal modeling and standard models of binary alloys (i.e., regular solution model). To demonstrate the properties of the phase-field crystal formalism a simple model of binary alloy crystallization is derived and shown to simultaneously model solidification, phase segregation, grain growth, elastic and plastic deformations in anisotropic systems with multiple crystal orientations on diffusive time scales.