In the phase-field description of moving contact line problems, the two-phase system can be described by free energies, and the constitutive relations can be derived based on the assumption of energy dissipation. In this work we propose a novel boundary condition for contact angle hysteresis by exploring wall energy relaxation, which allows the system to be in non-equilibrium at the contact line. Our method captures pinning, advancing and receding automatically without the explicit knowledge of contact line velocity and contact angle. The microscopic dynamic contact angle is computed as part of the solution instead of being imposed. Furthermore, the formulation satisfies a dissipative energy law, where the dissipation terms all have their physical origin. Based on the energy law, we develop an implicit finite element method that is second order in time. The numerical scheme is proven to be unconditionally energy stable for matched density and zero contact angle hysteresis, and is numerically verified to be energy dissipative for a broader range of parameters. We benchmark our method by computing pinned drops and moving interfaces in the plane Poiseuille flow. When the contact line moves, its dynamics agrees with the Cox theory. In the test case of oscillating drops, the contact line transitions smoothly between pinning, advancing and receding. Our method can be directly applied to three-dimensional problems as demonstrated by the test case of sliding drops on an inclined wall.
more »
« less
Elasticity versus phase field driven motion in the phase field crystal model
Abstract The inherent inconsistency in identifying the phase field in the phase field crystal theory with the material mass and, simultaneously, with material distortion is discussed. In its current implementation, elastic relaxation in the phase field crystal occurs on a diffusive time scale through a dissipative permeation mode. The very same phase field distortion that is included in solid elasticity drives diffusive motion, resulting in a non physical relaxation of the phase field crystal. We present two alternative theories to remedy this shortcoming. In the first case, it is assumed that the phase field only determines the incompatible part of the elastic distortion, and therefore one is free to specify an additional compatible distortion so as to satisfy mechanical equilibrium at all times (in the quasi static limit). A numerical solution of the new model for the case of a dislocation dipole shows that, unlike the classical phase field crystal model, it can account for the known law of relative motion of the two dislocations in the dipole. The physical origin of the compatible strain in this new theory remains to be specified. Therefore, a second theory is presented in which an explicit coupling between independent distortion and phase field accounts for the time dependence of the relaxation of fluctuations in both. Preliminary details of its implementation are also given.
more »
« less
- Award ID(s):
- 1838977
- NSF-PAR ID:
- 10380833
- Date Published:
- Journal Name:
- Modelling and Simulation in Materials Science and Engineering
- Volume:
- 30
- Issue:
- 6
- ISSN:
- 0965-0393
- Page Range / eLocation ID:
- 064005
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
More Like this
-
-
more » « less
Abstract The mechanics of a foam depends on bubble shape, bubble network topology, and the material at hand, be it metallic or polymeric, for example. While the shapes of bubbles are the consequence of minimizing surface area for a given bubble volume in a space-filling packing, if one were to consider biological tissue as a foam-like material, the zoology of observed shapes of cells perhaps motivates different energetic contributions. Building on earlier two-dimensional results, here, we focus on a mean field approach to obtain the elastic moduli for an ordered,
three-dimensional vertex model. We use the space-filling shape of a truncated octahedron and an energy functional containing a restoring surface area spring and a restoring volume spring. The tuning of the three-dimensional shape index exhibits a rigidity transition via a compatible–incompatible transition. Specifically, for smaller shape indices, both the target surface area and volume cannot be achieved, while beyond some critical value of the three-dimensional shape index, they can be, resulting in a zero-energy state. In addition to analytically determining the location of the transition in mean field, we find that the rigidity transition and the elastic moduli depend on the parameterization of the cell shape. This parameterization effect is more pronounced in three dimensions than in two dimensions given the zoology of shapes that a polyhedron can take on (as compared to a polygon). We also uncover nontrivial dependence of the elastic moduli on the deformation protocol in which some deformations result in affine motion of the vertices, while others result in nonaffine motion. Such dependencies on the shape parameterization and deformation protocol give rise to a nontrivial shape landscape and, therefore, nontrivial mechanical response even in the absence of topology changes. -
A micropolar phase field fracture model is implemented in an open source library FEniCS. This implementation is based on the theoretical study in Suh et al. (2020) in which the resultant phase field model exhibits the consistent micropolar size effect in both elastic and damage regions identifiable via inverse problems for micropolar continua. By leveraging the automatic code generation technique in FEniCS, we provide a documentation of the source code expressed in a language very close to the mathematical expressions without comprising significant efficiency. This combination of generality and interpretability therefore enables us to provide a detailed walk-through that connects the implementation with the regularized damage theory for micropolar materials. By making the source code open source, the paper will provide an efficient development and educational tool for third-party verification and validation, as well as for future development of other higher-order continuum damage models.more » « less
-
A phase-field model for thermomechanically-induced fracture in NiTi at the single crystal level, i.e., fracture under loading paths that may take advantage of either of the functional properties of NiTi–superelasticity or shape memory effect–, is presented, formulated within the kinematically linear regime. The model accounts for reversible phase transformation from austenite to martensite habit plane variants and plastic deformation in the austenite phase. Transformation-induced plastic deformation is viewed as a mechanism for accommodation of the local deformation incompatibility at the austenite–martensite interfaces and is accounted for by introducing an interaction term in the free energy derived based on the Mori–Tanaka and Kröner micromechanical assumptions and the hypothesis of martensite instantaneous growth within austenite. Based on experimental observations suggesting that NiTi fractures in a stress-controlled manner, damage is assumed to be driven by the elastic energy, i.e., phase transformation and plastic deformation are assumed to contribute in crack formation and growth indirectly through stress redistribution. The model is restricted to quasistatic mechanical loading (no latent heat effects), thermal loading sufficiently slow with respect to the time rate of heat transfer by conduction (no thermal gradients), and a temperature range below 𝑀𝑑, which is the temperature above which the austenite phase is stable, i.e., stress-induced martensitic transformation is suppressed. The numerical implementation of the model is based on an efficient scheme of viscous regularization in both phase transformation and plastic deformation, an explicit numerical integration via a tangent modulus method, and a staggered scheme for the coupling of the unknown fields. The model is shown able to capture transformation-induced toughening, i.e., stable crack advance attributed to the shielding effect of inelastic deformation left in the wake of the growing crack under nominal isothermal loading, actuation-induced fracture under a constant bias load, and crystallographic dependence on crack pattern.more » « less
-
Abstract Comprehensive investigations of crystalline systems often require methods bridging atomistic and continuum scales. In this context, coarse-grained mesoscale approaches are of particular interest as they allow the examination of large systems and time scales while retaining some microscopic details. The so-called phase-field crystal (PFC) model conveniently describes crystals at diffusive time scales through a continuous periodic field which varies on atomic scales and is related to the atomic number density. To go beyond the restrictive atomic length scales of the PFC model, a complex amplitude formulation was first developed by Goldenfeld et al (2005 Phys. Rev. E 72 020601). While focusing on length scales larger than the lattice parameter, this approach can describe crystalline defects, interfaces, and lattice deformations. It has been used to examine many phenomena including liquid/solid fronts, grain boundary energies, and strained films. This topical review focuses on this amplitude expansion of the PFC model and its developments. An overview of the derivation, connection to the continuum limit, representative applications, and extensions is presented. A few practical aspects, such as suitable numerical methods and examples, are illustrated as well. Finally, the capabilities and bounds of the model, current challenges, and future perspectives are addressed.more » « less
- Free Publicly Accessible Full Text
-
Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.1088/1361-651X/ac860b
