An official website of the United States government
Abstract A multiphysics phase field framework for coupled electrochemical and elastoplastic behaviors is presented, where the evolution of complex solid-electrolyte is described by the variation of the phase field variable with time. The solid-electrolyte interface kinetics nonlinearly depends on the thermodynamic driving force and can be accelerated by mechanical straining according to the film rupture-dissolution mechanism. A number of examples in two- and three- dimensions are demonstrated based on the finite element-based MOOSE framework. The model successfully captures the pit-to-crack transition under simultaneous electrochemical and mechanical effects. The crack initiation and growth has been demonstrated to depend on a variety of materials properties. The coupled corrosion and crystal plasticity framework also predict the crack initiation away from the perpendicular to the loading direction.
more »
« less
First order phase transitions and the thermodynamic limit
Abstract We consider simple mean field continuum models for first order liquid–liquid demixing and solid–liquid phase transitions and show how the Maxwell construction at phase coexistence emerges on going from finite-size closed systems to the thermodynamic limit. The theories considered are the Cahn–Hilliard model of phase separation, which is also a model for the liquid-gas transition, and the phase field crystal model of the solid–liquid transition. Our results show that states comprising the Maxwell line depend strongly on the mean density with spatially localized structures playing a key role in the approach to the thermodynamic limit.
more »
« less
- Award ID(s):
- 1908891
- PAR ID:
- 10303134
- Publisher / Repository:
- IOP Publishing
- Date Published:
- Journal Name:
- New Journal of Physics
- Volume:
- 21
- Issue:
- 12
- ISSN:
- 1367-2630
- Page Range / eLocation ID:
- Article No. 123021
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
More Like this
-
-
Recent work has highlighted roles for thermodynamic phase behavior in diverse cellular processes. Proteins and nucleic acids can phase separate into three-dimensional liquid droplets in the cytoplasm and nucleus and the plasma membrane of animal cells appears tuned close to a two-dimensional liquid–liquid critical point. In some examples, cytoplasmic proteins aggregate at plasma membrane domains, forming structures such as the postsynaptic density and diverse signaling clusters. Here we examine the physics of these surface densities, employing minimal simulations of polymers prone to phase separation coupled to an Ising membrane surface in conjunction with a complementary Landau theory. We argue that these surface densities are a phase reminiscent of prewetting, in which a molecularly thin three-dimensional liquid forms on a usually solid surface. However, in surface densities the solid surface is replaced by a membrane with an independent propensity to phase separate. We show that proximity to criticality in the membrane dramatically increases the parameter regime in which a prewetting-like transition occurs, leading to a broad region where coexisting surface phases can form even when a bulk phase is unstable. Our simulations naturally exhibit three-surface phase coexistence even though both the membrane and the polymer bulk only display two-phase coexistence on their own. We argue that the physics of these surface densities may be shared with diverse functional structures seen in eukaryotic cells.more » « less
-
The authors recently reported that undercooled liquid Ag and Ag–Cu alloys both exhibit a first order phase transition from the homogeneous liquid (L-phase) to a heterogeneous solid-like G-phase under isothermal evolution. Here, we report a similar L–G transition and heterogenous G-phase in simulations of liquid Cu–Zr bulk glass. The thermodynamic description and kinetic features (viscosity) of the L-G-phase transition in Cu–Zr simulations suggest it corresponds to experimentally reported liquid–liquid phase transitions in Vitreloy 1 (Vit1) and other Cu–Zr-bearing bulk glass forming alloys. The Cu–Zr G-phase has icosahedrally ordered cores versus fcc/hcp core structures in Ag and Ag–Cu with a notably smaller heterogeneity length scale Λ . We propose the L–G transition is a phenomenon in metallic liquids associated with the emergence of elastic rigidity. The heterogeneous core–shell nano-composite structure likely results from accommodating strain mismatch of stiff core regions by more compliant intervening liquid-like medium.more » « less
-
TheIsing modelof statistical physics has served as a keystone example of phase transitions, thermodynamic limits, scaling laws, and many other phenomena and mathematical methods. We introduce and explore anIsing game, a variant of the Ising model that features competing agents influencing the behavior of the spins. With long-range interactions, we consider a mean-field limit resulting in a nonlocal potential game at the mesoscopic scale. This game exhibits a phase transition and multiple constant Nash-equilibria in the supercritical regime. Our analysis focuses on a sharp interface limit for which potential minimizing solutions to the Ising game concentrate on two of the constant Nash-equilibria. We show that the mesoscopic problem can be recast as a mixed local/nonlocal space-time Allen-Cahn type minimization problem. We prove, using a Γ-convergence argument, that the limiting interface minimizes a space-time anisotropic perimeter type energy functional. This macroscopic scale problem could also be viewed as a problem of optimal control of interface motion. Sharp interface limits of Allen-Cahn type functionals have been well studied. We build on that literature with new techniques to handle a mixture of local derivative terms and nonlocal interactions. The boundary conditions imposed by the game theoretic considerations also appear as novel terms and require special treatment.more » « less
-
Abstract There has been a long debate on the stable phase of iron under the Earth’s inner core conditions. Because of the solid‐liquid coexistence at the inner core boundary, the thermodynamic stability of solid phases directly relates to their melting temperatures, which remains considerable uncertainty. In the present study, we utilized a semi‐empirical potential fitted to high‐temperatureab initiodata to perform a thermodynamic integration from classical systems described by this potential toab initiosystems. This method provides a smooth path for thermodynamic integration and significantly reduces the uncertainty caused by the finite‐size effect. Our results suggest the hcp phase is the stable phase of pure iron under the inner core conditions, while the free energy difference between the hcp and bcc phases is tiny, on the order of 10 s meV/atom near the melting temperature.more » « less
