SEARCH · Engineering Papers
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
The Used Fuel Disposition (UFD) program has initiated a project to develop a hydride formation modeling tool using a hybrid Pottsphase field approach. The Potts model is incorporated in the SPPARKS code from Sandia National Laboratories. The phase field model is provided through MARMOT from Idaho National Laboratory.
We develop a fully continuous model for colloidal suspensions with hydrodynamic interactions. The Navier-Stokes Phase-Field Crystal model combines ideas of dynamic density functional theory with particulate flow approaches and is derived in detail and related to other dynamic density functional theory approaches with hydrodynamic interactions. The derived system is numerically solved using adaptive finite elements and is used to analyze colloidal crystallization in flowing environments demonstrating a strong coupling in both directions between the crystal shape and the flow field. We further validate the model against other computational approaches for particulate flow systems for various colloidal sedimentation problems.
The study of polymers has continued to gain substantial attention due to their expanding range of applications, spanning essential engineering fields to emerging domains like stretchable electronics, soft robotics, and implantable sensors. These materials exhibit remarkable properties, primarily stemming from their intricate polymer chain network, which, in turn, increases the complexity of precisely modeling their behavior. Especially for modeling elastomers and their fracture behavior, accurately accounting for the deformations of the polymer chains is vital for predicting the rupture in highly stretched chains. Despite the importance, many robust multiscale continuum frameworks for modeling elastomer fracture tend to simplify network deformations by assuming uniform behavior among chains in all directions. Recognizing this limitation, our study proposes a multiscale fracture model that accounts for the anisotropic nature of elastomer network responses. At the microscale, damage in the chains is assumed to be driven by both the chain's entropy and the internal energy due to molecular bond distortions. In order to bridge the stretching in the chains to the macroscale deformation, we employ the maximal advance path constraint network model, inherently accommodating anisotropic network responses. As a result, chains oriented differently can be predicted to exhibit varying stretch and, consequently, different damage levels. To drive macroscale fracture based on damages in these chains, we utilize the micromorphic regularization theory, which involves the introduction of dual local-global damage variables at the macroscale. The macroscale local damage variable is obtained through the homogenization of the chain damage values, resulting in the prediction of an isotropic material response. The macroscale global damage variable is subjected to nonlocal effects and boundary conditions in a thermodynamically consistent phase field continuum formulation. Moreover, the total dissipation in the system is considered to be mainly due to the breaking of the molecular bonds at the microscale. To validate our model, we employ the double-edge notched tensile test as a benchmark, comparing simulation predictions with existing experimental data. Additionally, to enhance our understanding of the fracturing process, we conduct uniaxial tensile experiments on a square film made up of polydimethylsiloxane (PDMS) rubber embedded with a hole and notches and then compare our simulation predictions with the experimental observations. Furthermore, we visualize the evolution of stretch and damage values in chains oriented along different directions to assess the predictive capacity of the model. In conclusion, the results are also compared with another existing model to evaluate the utility of our model in accurately simulating the fracture behavior of rubber-like materials.
Our aim in this paper is to study the well-posedness and the dissipativity of higher-order anisotropic conservative phase-field systems. More precisely, we prove the existence and uniqueness of solutions and the existence of the global attractor.
The purpose of this report is to provide phase-field model for large deformation of silicon anodes for Li-ion batteries based on stress-dependent Ginsberg-Landau kinetics.
Cross slip is a dislocation mechanism that significantly impacts the mechanical behavior of engineering alloys. Here, in this work, we advance a 3D phase-field dislocation dynamics (PFDD) mesoscale technique to simulate cross slip across a broad range of face-centered cubic (FCC) metals. The formulation incorporates elastic anisotropy, an FCC numerical grid, and a high-fidelity representation of the entire γ -surface from density functional theory for eight FCC metals and no adjustable parameters or rules. The relaxed core structures under zero stress for all metals are predicted to extend in plane. The analytical model for stacking fault width agrees well with the PFDD result under the assumption of elastic isotropy but overestimates it under elastic anisotropy, when the degree of anisotropy is large. The dynamic simulations are designed to elucidate the material parameters that influence the propensity for cross slip. Whether cross slip occurs under a non-Schmid stress or to bypass a hard obstacle, the critical stress to cross slip scales strongly with the anisotropic energy coefficient for a screw dislocation.
At temperatures T much lower than its superconducting critical temperature T c = 2.1 K, the heavy fermion superconductor UTe 2 has a unique phase diagram of magnetic field H vs. φ and θ, angles H is tilted from the b-axis toward the a- and c-axes, respectively, of its orthorhombic unit cell. The phase diagram contains three distinct superconducting phases: SC1 in which φ and θ extend from 0 to 90° and H ≤ ~15 T; SC 2 for φ ≤ ~7°, θ ≤ ~4° and ~15 T ≤ H ≤ H m = ~35 T, the onset of the magnetic field polarized (FP) phase, and SC FP which resides entirely within the FP phase in a pocket of superconductivity extending from θ ≈ 20° to 40° and from ~40 T to above 60 T. We studied the evolution of the H vs. θ phase diagram for Th concentrations 0.005 ≤ x ≤ 0.047 in the U 1-x Th x Te 2 system at ~0.6 K. Within this range of x values, SC 1 extends over 0 ≤ θ ≤ 90° and H ≤ ~10 T for x = 0.047, while SC 2 is suppressed. The SC FP and FP phases are unaffected to x = 0.02 but are completely suppressed in the region x = 0.025 to 0.047 where the residual resistance ratio RRR ~3 indicates a significant amount of disorder. In conclusion, these results complement recent studies of nonsuperconducting disordered UTe 2 single crystals in which the SC 1 and SC 2 phases are absent, but the FP and so-called “orphan” SC FP phases are retained.
In this study, we present a phase field dislocation dynamics formulation designed to treat a system comprised of two materials differing in moduli and lattice parameters that meet at a common interface. We apply the model to calculate the critical stress τ crit required to transmit a perfect dislocation across the bimaterial interface with a cube-on-cube orientation relationship. The calculation of τ crit accounts for the effects of: 1) the lattice mismatch (misfit or coherency stresses), 2) the elastic moduli mismatch (Koehler forces or image stresses), and 3) the formation of the residual dislocation in the interface. Our results show that the value of τ crit associated with the transmission of a dislocation from material 1 to material 2 is not the same as that from material 2 to material 1. Dislocation transmission from the material with the lower shear modulus and larger lattice parameter tends to be easier than the reverse and this apparent asymmetry in τ crit generally increases with increases in either lattice or moduli mismatch or both. In efforts to clarify the roles of lattice and moduli mismatch, we construct an analytical model for τcrit based on the formation energy of the residual dislocation. We show that path dependence in this energetic barrier can explain the asymmetry seen in the calculated τ crit values.
Abstract The growth and interconnection of fission gas bubbles in the hotter central regions of U-(Pu)-Zr nuclear fuel has been simulated with a phase-field model. The Cahn-Hilliard equation was used to represent the two-phase microstructure, with a single defect species. The volume fraction of the bubble phase and surface area of the bubble-matrix interface were determined during growth and interconnection. Surface area increased rapidly during the initial stages of growth, then slowed and finally decreased as bubble interconnection began and coarsening acted to reduce surface area. The fraction of the bubbles vented to a simulation domain boundary, f V , was quantified as a measure of the microstructure’s interconnectivity and plotted as a function of porosity p . The defect species diffusivity was varied; although changes in diffusivity significantly affected the microstructure, the plots of f V vs. p did not change significantly. The percolation threshold p c was calculated to be approximately 0.26, depending on the assumed diffusivity and using an initial bubble number density based on experimental observations. This is slightly smaller than the percolation threshold for continuum percolation of overlapping 3D spheres. The simulation results were used to parameterize two different engineering-scale swelling models for U-(Pu)-Zr in the nuclear fuel performance code BISON.
Effect of substrate misfit strain on current-induced in-plane magnetization reversal in CoFeB-MgO based magnetic tunnel junctions is investigated by combining micromagnetic simulations with phase-field microelasticity theory. It is found that the critical current density for in-plane magnetization reversal decreases dramatically with an increasing substrate strain, since the effective elastic field can drag the magnetization to one of the four in-plane diagonal directions. A potential strain-assisted multilevel bit spin transfer magnetization switching device using substrate misfit strain is also proposed.
The overarching goal of this project was to develop a new continuum theory of multiphase flow in porous media. The theory follows a phase-field modeling approach, and therefore has a sound thermodynamical basis. It is a phenomenological theory in the sense that its formulation is driven by macroscopic phenomena, such as viscous instabilities during multifluid displacement. The research agenda was organized around a set of hypothesis on hitherto unexplained behavior of multiphase flow. All these hypothesis are nontrivial, and testable. Indeed, a central aspect of the project was testing each hypothesis by means of carefully-designed laboratory experiments, therefore probing the validity of the proposed theory. The proposed research places an emphasis on the fundamentals of flow physics, but is motivated by important energy-driven applications in earth sciences, as well as microfluidic technology.
The formation and self-organization of fission gas bubbles under irradiation is a unique phenomenon, which affects the swelling behavior and mechanical stability of nuclear materials. We develop a phase field model to investigate the formation mechanism of fission gas bubbles, and associated material properties under different irradiation condition. The thermodynamic and kinetic origin of superlattice formation is systematically analyzed. In particular, the symmetry of the superlattice is dictated by the anisotropic diffusion of interstitial atoms, while the lattice parameter is determined by the instability of vacancy and gas concentration waves. The spatial distribution of gas bubbles strongly depends on the nucleation, growth and coarsening process, which leads to the formation of self-organized superlattice. This study provides a new insight into designing target experiments to tailor desired microstructure under irradiation.
The mechanical behavior of body-centered cubic (BCC) materials can be dramatically affected by the presence of interstitial solute atoms. Here we present a new phase-field dislocation dynamics formulation to include the diffusion of interstitials. Short-range interactions are accounted for by a concentration-dependent lattice energy, and long-range interactions are accounted for by modifications to the elastic energy. The interstitial diffusion law introduces gradients that require methods for minimizing Gibbs oscillations, which is done via a modified Green’s function. The formulation is general to any solute-solvent system and is applied here to Nb-O as a model system, whose interstitial parameters are obtained from ab initio calculations. The effect of O on the core structures of Nb edge and screw dislocations is calculated. The diffusion of O to form interstitial atmospheres around dislocation cores is simulated, as well as the critical stresses required for dislocations to break away or cross slip from these atmospheres. Future applications of the method to simulate complex interstitial embrittlement mechanisms are discussed.
Simulating eutectic growth with convection is challenging because of the enormous computing demand resulting from the required domain size compared with the eutectic scale. In this study, a phase-field lattice-Boltzmann approach was employed to reproduce the eutectic growth with convection (both natural and forced). To enable and accelerate large-scale simulations, a parallel-adaptive mesh refinement algorithm was developed to combine with this numerical approach. The effects of the boundary conditions and the geometric confinement on the eutectic growth with convection were systematically investigated in the Al-Cu eutectic alloy. Results showed that both boundary conditions and the geometric confinement altered the eutectic evolution by affecting the distributions of the solute and velocity ahead of the eutectic solid/liquid interface. As the first attempt to explore the two factors on the eutectic growth with convection, our thorough investigation lays a foundation for modeling the coupled convection–solute eutectic evolution.
Effects of convection (forced and natural) on dendritic evolution of the Al-Cu alloy were investigated using a phase-field lattice-Boltzmann approach. The non-linear coupled equations were solved by applying a parallel and adaptive mesh refinement algorithm. Important physical aspects including dendritic fragmentation, splitting, and formation of solute plumes were simulated. Results showed that the dendritic growth patterns under convection exhibited remarkable difference from those without convection. The presence of flow led to variation of solute diffusion and upstream–downstream dendritic growth difference, which further influenced the development of dendritic arms and multi-dendritic competitive growth. When the convection intensity was magnified, the convection-induced anisotropy became dominated, and the growth patterns changed accordingly to accommodate the local thermodynamic variation.
d-hydride structures in Zr nuclear fuel-rod cladding significantly affect mechanical properties. In this work, a micromechanical phase-field model is developed to investigate the effect of interfacial energy anisotropy and elastic interaction on the nucleation, stacking structure formation, and stacking structure transition of d-hydride precipitates. It is found that the nucleation probability and growth of d-hydride near pre-existing hydrides are strongly spatially dependent. Results show that (1) the d-hydride precipitate has a platelet-like shape. The large shear deformation associated with lattice mismatches and a small interfacial energy of its broad interface cause the orientation of the plate-like d-hydride off the basal plane a small angle of approximately 14.7°. (2) Stress-induced nucleation of d-hydride precipitates near a pre-existing hydride results in the unique stacking structure formation of d-hydride precipitates. (3) The morphology and alignment of hydride stacking structures, called as macroscopic hydrides which consist of microscopic hydrides with certain stacking sequences, change under stresses. The alignment of macroscopic hydrides changes from along the circumferential direction to along the radial direction under tensile hoop stress while the orientation of microscopic hydrides remains parallel to the basal plane. These results are in agreement with experimental observations. The simulations reveal that stress-induced heterogeneous nucleation and growth is the mechanism for the formation and transition of unique macro-hydride stacking structures observed in in Zr nuclear fuel-rod cladding.
In this prospective paper, we first review the existing simulation tools to simulate microgalvanic corrosion during free immersion. Then, we describe a recently developed application that employs PRISMS-PF, an open-source, high-performance phase-field modeling framework. The model employed in the application accounts for the electrochemical reaction at the metal/electrolyte interface and ionic migration in the electrolyte to determine the evolution of the corrosion front. We present the implementation details for the application and discuss its features such as super-linear parallel scaling performance for a sufficiently large system. Finally, we demonstrate the capability of the application by simulating corrosion of the matrix phase of an alloy near a secondary phase particle in two and three dimensions.
U-Pu-Zr alloys are considered ideal metallic fuels for Experimental Breeder Reactors because of their superior material properties and potential for increased burnup performance. However, significant constituent redistribution has been observed in these alloys when irradiated, or subject to a thermal gradient, resulting in inhomogeneity of both composition and phase, which, in turn, alters the fuel performance. The hybrid Potts-phase field method is reformulated for ternary alloys in a thermal gradient and utilized to simulate and predict constituent redistribution and phase transformations in the U-Pu-Zr nuclear fuel system. Simulated evolution profiles for the U-16Pu-23Zr (at%) alloy show concentric zones that are compared with published experimental results; discrepancies in zone size are attributed to thermal profile differences and assumptions related to the diffusivity values used. Twenty-one alloys, over the entire ternary compositional spectrum, are also simulated to investigate the effects of alloy composition on constituent redistribution and phase transformations. The U-40Pu-20Zr (at%) alloy shows the most potential for compositional uniformity and phase homogeneity, throughout a thermal gradient, while remaining in the compositional range of feasible alloys.