Dynamical signatures of symmetry protected topology following symmetry breaking
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1-dimensional spin chains↗
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Results for “Phase field modeling”
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.
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Preliminary Results from an Assimilation of TOMS Aerosol Observations Into the GOCART Model
At NASA Goddard we are developing a global aerosol data assimilation system that combines advances in remote sensing and modeling of atmospheric aerosols. The goal is to provide high resolution, 3-D aerosol distributions to the research community. Our first step is to develop a simple assimilation system for Saharan mineral aerosol. The Goddard Chemistry and Aerosol Radiation model (GOCART) provides accurate 3-D mineral aerosol size distributions that compare well with TOMS satellite observations. Surface, mobilization, wet and dry deposition, convective and long-range transport are all driven by assimilated fields from the Goddard Earth Observing System Data Assimilation System, GEOS-DAS. Our version of GOCART transports sizes from.08-10 microns and only simulates Saharan dust. TOMS radiance observations in the ultra violet provide information on the mineral and carbonaceous aerosol fields. We use two main observables in this study: the TOMS aerosol index (AI) which is directly related to the ratio of the 340 and 380 radiances and the 380 radiance. These are sensitive to the aerosol optical thickness, the single scattering albedo and the height of the aerosol layer. The Goddard Aerosol Assimilation System (GAAS) uses the Data Assimilation Office's Physical-space Statistical Analysis System (PSAS) to combine TOMS observations and GOCART model first guess fields. At this initial phase we only assimilate observations into the the GOCART model over regions of Africa and the Atlantic where mineral aerosols dominant and carbonaceous aerosols are minimal, Our preliminary results during summer show that the assimilation with TOMS data modifies both the aerosol mass loading and the single scattering albedo. Assimilated aerosol fields will be compared with assimilated aerosol fields from GOCART and AERONET observations over Cape Verde.
daSilva, Arlindo↗
Less Common Topological Phenomena in Bulk Materials
"Prediction and subsequent discovery of topological insulators is considered to be one of the main results in condensed matter physics in the last decades. Not surprisingly, it has received major attention of both researchers and funding agencies. This attention is well-deserved; yet, one cannot but note that nearly all this research revolves about essentially the same concept: electronic excitations with linear dispersion, covering, of course, such diverse and intriguing phenomena as topological insulator, bulk Dirac states (or Weyl, if not spin degenerate), Mayorana fermions. In this project, we will address, mainly, other topological phenomena, such as topologically nontrivial magnetic patterns (as, for instance, topological Hall and related phenomena). Specifically, we propose three interrelated trusts: (1) Time-reversal symmetry breaking nonrelativistic antiferromagnets, called altermagnets. These are materials that break Kramers degeneracy of electronic bands, despite having zero net magnetization by symmetry and being fully collinear, and not necessarily non-centrosymmetric. The corresponding band structure is very similar to the band structure in non-centrosymmetric spin-orbital materials, but materials that we propose to study are distinctly different, first and foremost in the sense that despite sharing many aspects of their electronic properties with the latter, they break the time-reversal symmetry without either spin-orbit coupling or lack of inversion symmetry. (2) Topologically nontrivial magnetic spirals. The PI has been engaged with the experimental group of Dr. Ghimire at GMU investigating Dirac materials with helical magnetism, based on stacked magnetic Kagome layers, with a generic formula of RMn6Sn6. In particular, Y Mn6Sn6 demonstrates a component of the Hall effect that is naturally interpreted in terms of a topological spin texture, as well as linear magnetoresistance. Our calculation identify Dirac states that are robust with respect to the spiral formation, and let us derive an advance mean-field model explaining the observed phase diagram. This model predicted four distinct phases, with very distinct properties, which have now been seen in neutron experiments. The same compound is known to demonstrate topological Hall effect in a particular magnetic phase, and only at elevated temperature. Based on our understanding of the phase diagram, we have worked out a phenomenological theory of a chiral (skyrmionic) response to an external magnetic field, similar to the nematic response to external strain in Fe-based superconductors, which is possible in a centrosymmetric lattice and without interplanar Dzyaloshinskii-Moriya interaction. This phenomenological theory agrees quantitatively with the experiment. It is in our plans to research other similar materials for this effect. (3) Search for 3D analogues of Fe-based superconductors. We want to investigate materials that can be viewed as 3D analogues of FeSe. Specifically, we want materials that are good metals and host antiferromagnetism, which can be suppressed by pressure and generate an s-wave superconductivity, as in Fe-based superconductors. We have in mind some candidates already. This work will proceed in close collaboration with the experimental group of Prof. Nirmal Ghimire in the same department, whose expertise lies in sample making, magnetometry and transport measurements of materials with complex magnetic structures."
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Impact of HF-CRPA CCQE Model on the Latest NOvA Results
NOvA is a long-baseline neutrino experiment based at Fermilab, dedicated to measuring various neutrino oscillation parameters. Recently, the NOvA collaboration presented new results at NEUTRINO 2024. A significant enhancement in the modeling of charged-current quasi elastic (CCQE) interactions has been achieved with the implementation of the Hartree-Fock (HF) mean-field model, incorporating continuum random phase approximation (CRPA) corrections. This HF-CRPA model offers substantial improvements in the low-energy region. In this presentation, I will discuss the impact of the HF-CRPA model on the latest three-flavor oscillation results of the NOvA experiment.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
An extended/generalized phase-field finite element method for crack growth with global-local enrichment
In this paper, an extended/generalized finite element method (XFEM/GFEM) for simulating quasistatic crack growth based on a phase-field method is presented. The method relies on approximations to solutions associated with two different scales: a global scale, that is, structural and discretized with a coarse mesh, and a local scale encapsulating the fractured region, that is, discretized with a fine mesh. A stable XFEM/GFEM is employed to embed the displacement and damage fields at the global scale. The proposed method accommodates approximation spaces that evolve between load steps, while preserving a fixed background mesh for the structural problem. In addition, a prediction-correction algorithm is employed to facilitate the dynamic evolution of the confined crack regions within a load step. Several numerical examples of benchmark problems in two- and three-dimensional quasistatic fracture are provided to demonstrate the approach.
multiscale↗
Particle scattering and current sheet stability in the geomagnetic tail during the substorm growth phase
The particle scattering and current sheet stability features in the geomagnetic tail during the phase of substorm growth were investigated using Tsyganenko's (1989) magnetic field model. In a study of four substorm events which were observed both in the high-altitude nightside tail and in the auroral ionosphere, the model magnetic field was adjusted to each case so as to represent the global field development during the growth phase of the substorms. The model results suggest that the auroral brightenings are connected with processes taking place in the near-earth region inside about 15 earth radii. The results also suggest that there is a connection between the chaotization of the electrons and the auroral brightenings at substorm onset.
Pulkkinen, T. I.↗
Dislocation transmission across Σ3{112} incoherent twin boundary: a combined atomistic and phase-field study
Grain boundaries (GBs) in polycrystalline materials act as impediments to dislocation motion and result in strengthening. Understanding slip transmission through GBs, specifically twin boundaries, is essential to understand the plastic deformation behavior of polycrystalline fcc materials. Here the interaction between a glide dislocation and Σ3{112} incoherent twin boundary (ITB) in copper is investigated using a combined atomistic and mesoscale approach. The material parameters and structure of the GB in the mesoscale phase field dislocation dynamics (PFDD) model are informed from Molecular Statics (MS) simulations. The structural unit of the ITB consists of an array of three partial dislocations. The interaction between a glide dislocation impinging on each of the GB partial dislocations is investigated using both PFDD and Molecular Dynamics (MD) with two boundary conditions. Transmission planes predicted by both PFDD and MD (NVT) are in agreement, and show that not all transmission events are direct. Critical transmission stresses predicted by PFDD are in the range of 276 MPa to 1380 MPa, while MD predictions are in the range from 100 MPa to 700 MPa. The PFDD and MD predictions of slip transmission are explained using dislocation theory based on isotropic linear elasticity.
36 MATERIALS SCIENCE↗
Quantum simulation of an extended Dicke model with a magnetic solid
Abstract The Dicke model describes the cooperative interaction of an ensemble of two-level atoms with a single-mode photonic field and exhibits a quantum phase transition as a function of light–matter coupling strength. Extending this model by incorporating short-range atom–atom interactions makes the problem intractable but is expected to produce new physical phenomena and phases. Here, we simulate such an extended Dicke model using a crystal of ErFeO 3 , where the role of atoms (photons) is played by Er 3+ spins (Fe 3+ magnons). Through terahertz spectroscopy and magnetocaloric effect measurements as a function of temperature and magnetic field, we demonstrated the existence of a novel atomically ordered phase in addition to the superradiant and normal phases that are expected from the standard Dicke model. Further, we elucidated the nature of the phase boundaries in the temperature–magnetic-field phase diagram, identifying both first-order and second-order phase transitions. These results lay the foundation for studying multiatomic quantum optics models using well-characterized many-body solid-state systems.
Marquez Peraca, Nicolas↗
Evolution of microstructures in radiation fields using a coupled binary-collision Monte Carlo phase field approach
The simulation of radiation effects in materials broadly falls into two categories. At short time and length scales lies the modeling of primary radiation damage, such as point defect creation, energy deposition, and ballistic mixing. This is followed by the modeling at longer time scales of thermally activated microstructure evolution and defect reactions, such as recombination, clustering, and coarsening. The binary collision Monte Carlo method is an established, numerically efficient method for the computation of primary radiation damage. Conversely, the phase field method is a state of the art method for microstructure evolution on longer time and length scales. Here we present a concurrent coupling of these two methods, overcoming the difference between the discrete object Monte Carlo paradigm for primary radiation damage and the continuum field variable approach for microstructure evolution. The coupling is bidirectional, in which the microstructure evolution in the MOOSE finite element frame- work provides the spatial scattering data set for the charged particle trans- port and receives point defect, mass transport, and heat source terms from the simulated collision cascades that contribute to the field variable evolution. The concurrent coupling scheme is implemented in the code Magpie and demonstrated by investigating patterning for a model irradiated immiscible binary alloy. The results from the coupled binary collision Monte Carlo/phase field simulations reproduce the results of analytical models for phase separation, phase mixing, and patterning, supporting the approach and indicating its utility for modeling real materials systems.
36 MATERIALS SCIENCE↗
Numerical Analysis of Molten Pool Behavior and Spatter Formation with Evaporation During Selective Laser Melting of 316L Stainless Steel
During the selective laser-melting process, material evaporation and resultant spatter are common phenomena that bring about many defects. However, the underlying physical phenomena such as molten pool behavior and spatter formation, as evaporation occurred, are sparsely understood and difficult to observe during the process. Thus, a three–dimensional powder-scale model was established to investigate the thermal and flow behavior of the molten pool, the morphology evolution of the molten pool and keyhole, and the spatter formation with evaporation in the selective laser-melting processing of 316L stainless steel. Phase transitions and variations in interfacial force were taken into account in this model. The modified phase-field method was applied to trace the melt–gas interface. The results showed that keyhole formed in molten pool under recoil pressure, and that there were some differences in the temperature distribution and flow behavior inside and outside the keyhole. In addition, the dimension and surface morphology of the molten pool and keyhole depth altered and gradually stabilized during the process. Moreover, droplet spatter formation at rear of molten pool proceeded roughly as follows: the backward ejection of melt vapor would induce a depression in molten pool and a bump on the molten pool surface, the bump moved backward and subsequently a liquid column formed, then the liquid column formed a neck and gradually pinched off, resulting in the droplet spatter. Furthermore, the characteristic morphology of the scan track and dimension of the molten pool were obtained through experiments, which showed good agreement with the simulation results.
36 MATERIALS SCIENCE↗
Quantification of Dead Lithium on Graphite Anode under Fast Charging Conditions
A series of computational and experimental studies were conducted to understand the onset of lithium plating and subsequent quantification of dead lithium on graphite electrodes in the design of fast charging batteries. The experiments include titration and relaxation studies for detecting initiation of lithium metal plating for various SOC and C-rates, which are compared against the thermodynamically consistent phase field computational results. The collaborative study on "model graphite electrode" with 2.18 mAh cm-2 nominal capacity at 25 degrees C demonstrates: (1) the macroscopic voltage response during relaxation studies indicate the reintercalation of plated lithium into the graphite anode; (2) for SOC below 60% and low C-Rates, there is no dead lithium; (3) for SOC between 60% to 80%, and C-Rates in the range of 4C-6C show dead lithium both in experiments and simulations; (4) at 100% SOC and 4C-6C rates, large amounts of dead lithium are observed. The study presented here allows us to evaluate the effects of the physical properties of the electrochemical system on plating and stripping kinetics and the amount of dead lithium on graphite electrodes, which determines the cell capacity loss under fast charge.
batteries↗
Modeling coupled electro-chemo-mechanical phenomena within all-solid-state battery composite cathodes
Not Available
25 ENERGY STORAGE↗
Extending Interfaces in 3D to Achieve Superior Nanoscale Strength in Ti/Nb Nanolaminates
Tuning the atomic-level structure of nanolaminates enables high strength, increased deformability, and the ability to absorb and mitigate damage due to varied crystalline defects, including dislocations. Here, we present the enhanced strength of Ti/Nb nanolaminates containing thick 3D interfaces (3DIs), relative to their chemically abrupt 2D counterparts. We examine the effects of crystallographic alignment and compositional gradients on mechanical behavior via experiments and phase-field-dislocation dynamics (PFDD) modeling. Mechanical testing reveals that nanolaminates containing thicker 3DIs demonstrate a 28% hardness enhancement compared with sharp-interface nanolaminates. PFDD modeling shows that the critical resolved shear stress (CRSS) increases with the 3DI thickness. Gradual compositional transitions in 3DIs were confirmed via scanning transmission electron microscopy and high-resolution transmission electron microscopy, showing sharp crystallographic transitions and a heightened interface topography. The findings establish a positive function between the 3DI thickness and mechanical robustness for hexagonal-closest-packed-containing composites, emphasizing the role of defect–interface interactions in tailoring the mechanical performance and providing a foundation for future interfacial engineering.
36 MATERIALS SCIENCE↗
Ultrasonic oscillatory two-phase flow in microchannels
Experimental and numerical investigations are performed to provide an assessment of the transport behavior of an ultrasonic oscillatory two-phase flow in a microchannel. The work is inspired by the flow observed in an innovative ultrasonic fabric drying device using a piezoelectric bimorph transducer with microchannels, where a water-air two-phase flow is transported by harmonically oscillating microchannels. The flow exhibits highly unsteady behavior as the water and air interact with each other during the vibration cycles, making it significantly different from the well-studied steady flow in microchannels. Here, the computational fluid dynamics (CFD) modeling is realized by combing the turbulence Reynolds-averaged Navier-Stokes (RANS) k – ω model with the phase-field method to resolve the dynamics of the two-phase flow. The numerical results are qualitatively validated by the experiment. Through parametric studies, we specifically examined the effects of vibration conditions (i.e., frequency and amplitude), microchannel taper angle, and wall surface contact angle (i.e., wettability) on the flow rate through the microchannel. The results will advance the potential applications where oscillatory or general unsteady microchannel two-phase flows may be present.
42 ENGINEERING↗
ICME for Creep of Ni-Base Superalloys in Advanced Ultra-Supercritical Steam Turbines
The goal of this project contains three major aspects: (1) critical assessment of existing experimental data, (2) critical assessment of existing modeling capabilities and (3) development of new modeling capabilities that are critical but currently missing in predicting long-term creep behavior of Ni-base superalloys used in advanced ultra- supercritical (A-USC) steam turbines for coal-fired power plants. The project uses advanced materials informatics to datamine the experimental data, uncertainty quantification tools to rigorously assess existing creep-life models, and integration of phase-field and FFT-based crystal plasticity to develop a multi-scale, physics-based, microstructure-sensitive creep model.
20 FOSSIL-FUELED POWER PLANTS↗
Accelerating Phase Field Simulations Through Convolution-Only Deep Learning and Diffusion Models
Explore the source record for details and available documents.
Safta, Cosmin [Sandia National Laboratories (SNL-C↗
Lower length scale informed improvements to Bison U-Pu-Zr fuel swelling model
Due to renewed interest in metallic fuels from the U-(Pu)-Zr material system, significant improvements have recently been made to BISON's capability to simulate metallic fuel, particularly in the area of swelling. In this report, lower length scale simulations that have been conducted to inform the engineering-scale models in BISON during FY20 are described. For the high-temperature regions of the fuel that are dominated by the $\gamma$ phase of U-(Pu)-Zr, two new models for swelling have implemented in BISON. Phase-field simulations were conducted to calculate parameters for these and other BISON models that control when gaseous swelling ceases and fission gas release begins. For the low-temperature regions of the fuel dominated by the phase of uranium, microstructurally resolved simulations of pore growth and crystal deformation were performed to understand the effect of irradiation-generated crystal shape changes. Conformally meshed microstructures with pores were simulated with a crystal plasticity model and with a burnup eigenstrain model. Plastic deformation will not cause pore size to increase; burnup eigenstrain (irradiation-induced crystal shape changes) will increase the volume of existing porosity and cause it to become anisotropic in shape. Additional model development work for early-stage fission gas cluster/bubble formation in the $\gamma$ phase were performed, by coupling with defect clustering within cluster dynamics framework. Sensitivity analysis were conducted to identify the critical thermo-kinetic parameters needed for rigorous assessment.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Machine learning assisted derivation of minimal low-energy models for metallic magnets
Abstract We consider the problem of extracting a low-energy spin Hamiltonian from a triangular Kondo Lattice Model (KLM). The non-analytic dependence of the effective spin-spin interactions on the Kondo exchange excludes the use of perturbation theory beyond the second order. We then introduce a Machine Learning (ML) assisted protocol to extract effective two- and four-spin interactions. The resulting spin model reproduces the phase diagram of the original KLM as a function of magnetic field and single-ion anisotropy and reveals the effective four-spin interactions that stabilize the field-induced skyrmion crystal phase. Moreover, this model enables the computation of static and dynamical properties with a much lower numerical cost relative to the original KLM. A comparison of the dynamical spin structure factor in the fully polarized phase computed with both models reveals a good agreement for the magnon dispersion even though this information was not included in the training data set.
Sharma, Vikram (ORCID:0000000189105519)↗