Minimal phase-field crystal modeling of vapor-liquid-solid coexistence and transitions
arXiv:2006.16588 · doi:10.1103/PhysRevMaterials.4.103802
Abstract
A phase-field crystal model based on the density-field approach incorporating high-order interparticle direct correlations is developed to study vapor-liquid-solid coexistence and transitions within a single continuum description. Conditions for the realization of the phase coexistence and transition sequence are systematically analyzed and shown to be satisfied by a broad range of model parameters, demonstrating the high flexibility and applicability of the model. Both temperature-density and temperature-pressure phase diagrams are identified, while structural evolution and coexistence among the three phases are examined through dynamical simulations. The model is also able to produce some temperature and pressure related material properties, including effects of thermal expansion and pressure on equilibrium lattice spacing, and temperature dependence of saturation vapor pressure. This model can be used as an effective approach for investigating a variety of material growth and deposition processes based on vapor-solid, liquid-solid, and vapor-liquid-solid growth.
References in corpus (29)
- Modeling Elasticity in Crystal Growth
- Modeling Elastic and Plastic Deformations in Non-Equilibrium Processing Using Phase Field Crystals
- Polycrystalline graphene and other two-dimensional materials
- Derivation of the phase field crystal model for colloidal solidification
- Free energy functionals for efficient phase field crystal modeling of structural phase transformations
- Exploring the complex world of two-dimensional ordering with three modes
- Atomistics of vapor-liquid-solid nanowire growth
- Growth modes of quasicrystals
- Phase Field Crystal Modeling as a Unified Atomistic Approach to Defect Dynamics
- A New Structural Phase Field Crystal Approach for Modelling Graphene
- Solidification fronts in supercooled liquids: how rapid fronts can lead to disordered glassy solids
- New density functional approach for solid-liquid-vapor transitions in pure materials
- Three-dimensional Phase Field Quasicrystals
- Grain Boundary Structures and Collective Dynamics of Inversion Domains in Binary Two-Dimensional Materials
- Dislocation dynamics and crystal plasticity in the phase field crystal model
- Mesoscale model of dislocation motion and crystal plasticity
- Controlling crystal symmetries in phase-field crystal models
- A coarse-grained phase-field crystal model of plastic motion
- Phase-Field Crystal Model with a Vapor Phase
- Phase-field model of vapor-liquid-solid nanowire growth
- Phase ordering, transformation, and grain growth of two-dimensional binary colloidal crystals: A phase field crystal modeling
- Defects at grain boundaries: A coarse-grained, three-dimensional description by the amplitude expansion of the phase-field crystal model
- Simulating complex crystal structures using the phase-field crystal model
- Phase field crystal model for heterostructures
- Angle-adjustable density field formulation for modeling crystalline microstructures
- Elastic constants of stressed and unstressed materials in the phase field crystal model
- Thermo-Density Coupling in PFC Type Models for the Study of Rapid Crystallization
- Yielding and jerky plasticity of tilt grain boundaries in high-temperature graphene
- Incorporating density jumps and species-conserving dynamics in XPFC binary alloys