Phase Field Crystal Modeling as a Unified Atomistic Approach to Defect Dynamics

Abstract

Material properties controlled by evolving defect structures, such as mechanical response, often involve processes spanning many length and time scales which cannot be modeled using a single approach. We present a variety of new results that demonstrate the ability of phase field crystal (PFC) models to describe complex defect evolution phenomena on atomistic length scales and over long, diffusive time scales. Primary emphasis is given to the unification of conservative and non- conservative dislocation creation mechanisms in three-dimensional FCC and BCC materials. These include Frank-Read-type glide mechanisms involving closed dislocation loops or grain boundaries as well as Bardeen-Herring-type climb mechanisms involving precipitates, inclusions, and/or voids. Both source classes are naturally and simultaneously captured at the atomistic level by PFC de- scriptions, with arbitrarily complex defect configurations, types, and environments. An unexpected dipole-to-quadrupole source transformation is identified, as well as various new and complex geomet- rical features of loop nucleation via climb from spherical particles. Results for the strain required to nucleate a dislocation loop from such a particle are in agreement with analytic continuum theories. Other basic features of FCC and BCC dislocation structure and dynamics are also outlined, and initial results for dislocation-stacking fault tetrahedron interactions are presented. These findings together highlight various capabilities of the PFC approach as a coarse-grained atomistic tool for the study of three-dimensional crystal plasticity.

arXiv comment14 pages, 10 figures

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• An Atomistic Study of Diffusion-Mediated Plasticity and Creep using Phase Field Crystal Methods
• Closing the gap between atomic-scale lattice deformations and continuum elasticity
• Coarse-grained modeling of crystals by the amplitude expansion of the phase-field crystal model: an overview
• A nexus between 3D atomistic data hybrids derived from atom probe microscopy and computational materials science: a new analysis of solute clustering in Al-alloys
• Simulating complex crystal structures using the phase-field crystal model
• Defects at grain boundaries: A coarse-grained, three-dimensional description by the amplitude expansion of the phase-field crystal model
• An efficient numerical framework for the amplitude expansion of the phase-field crystal model
• Intermittent dislocation density fluctuations in crystal plasticity from a phase-field crystal model
• Thermo-Density Coupling in PFC Type Models for the Study of Rapid Crystallization
• Classical nucleation theory in the phase-field crystal model
• Minimal phase-field crystal modeling of vapor-liquid-solid coexistence and transitions
• Incorporating density jumps and species-conserving dynamics in XPFC binary alloys
• Amplitude expansion of the phase-field crystal model for complex crystal structures
• Gradient elasticity in Swift-Hohenberg and phase-field crystal models
• Mesoscale modeling of deformations and defects in thin crystalline sheets