Phase-Field Crystal Model with a Vapor Phase

Abstract

Phase-Field Crystal (PFC) models are able to resolve atomic length scale features of materials during temporal evolution over diffusive time scales. Traditional PFC models contain solid and liquid phases, however many important materials processing phenomena involve a vapor phase as well. In this work, we add a vapor phase to an existing PFC model and show realistic interfacial phenomena near the triple point temperature. For example, the PFC model exhibits density oscillations at liquid-vapor interfaces that compare favorably to data available for interfaces in metallic systems from both experiment and molecular dynamics simulations. We also quantify the anisotropic solid-vapor surface energy for a 2D PFC hexagonal crystal and find well defined step energies from measurements on the faceted interfaces. Additionally, the strain field beneath a stepped interface is characterized and shown to qualitatively reproduce predictions from continuum models, simulations, and experimental data. Finally, we examine the dynamic case of step-flow growth of a crystal into a supersaturated vapor phase. The ability to model such a wide range of surface and bulk defects makes this PFC model a useful tool to study processing techniques such as Chemical Vapor Deposition or Vapor-Liquid-Solid growth of nanowires.

References in corpus (4)

• Phase-field Crystals with Elastic Interactions
• Phase-field crystal modeling of equilibrium bcc-liquid interfaces
• Description of hard sphere crystals and crystal-fluid interfaces: a critical comparison between density functional approaches and a phase field crystal model
• Step Free Energies at Faceted Solid-Liquid Interfaces from Equilibrium Molecular Dynamics Simulations

Cited by in corpus (9)

• Phase Field Crystal Modeling as a Unified Atomistic Approach to Defect Dynamics
• New density functional approach for solid-liquid-vapor transitions in pure materials
• Grain Boundary Structures and Collective Dynamics of Inversion Domains in Binary Two-Dimensional Materials
• Mesoscale model of dislocation motion and crystal plasticity
• Phase-field crystal model for ordered crystals
• Simulating complex crystal structures using the phase-field crystal model
• Angle-adjustable density field formulation for modeling crystalline microstructures
• Minimal phase-field crystal modeling of vapor-liquid-solid coexistence and transitions
• Incorporating density jumps and species-conserving dynamics in XPFC binary alloys