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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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At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Topology-enhanced mechanical stability of swelling nanoporous electrodes

Abstract Materials like silicon and germanium offer a 10-fold improvement in charge capacity over conventional graphite anodes in lithium-ion batteries but experience a roughly threefold volume increase during lithiation, which challenges ensuring battery integrity. Nanoporous silicon, created by liquid-metal-dealloying, is a potentially attractive anode design to mitigate this challenge, exhibiting both higher capacity and extended cycle lifetimes. However, how nanoporous structures accommodate the large volume change is unknown. Here, we address this question by using phase-field modeling to produce nanoporous particles and to investigate their elastoplastic swelling behavior and fracture. Our simulations show that enhanced mechanical stability results from the network topology consisting of ligaments connected by bulbous, sphere-like nodes. The ligaments forcefully resist elongation while the nodes, behaving like isolated spherical particles, experience large stresses driving fracture. However, being smaller compared to a sphere of the same volume as the entire nanoporous particle, the nodes are more protected against fracture.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Grain boundary effects in high-temperature liquid-metal dealloying: a multi-phase field study

Abstract A multi-phase field model is employed to study the microstructural evolution of an alloy undergoing liquid dealloying, specifically considering the role of grain boundaries. A semi-implicit time-stepping algorithm using spectral methods is implemented, which enables simulating large 2D and 3D domains over long time scales while still maintaining a realistic interfacial thickness. Simulations reveal a mechanism of coupled grain–boundary migration to maintain equilibrium contact angles with the topologically complex solid–liquid interface, which locally accelerates diffusion-coupled growth of a liquid channel into the precursor. This mechanism asymmetrically disrupts the ligament connectivity of the dealloyed structure in qualitative agreement with published experimental observations. The grain boundary migration-assisted corrosion channels form even for precursors with small amounts of the dissolving alloy species, below the parting limit . The activation of this grain boundary dealloying mechanism depends strongly on grain boundary mobility.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Accelerating phase field simulations through a hybrid adaptive Fourier neural operator with U-net backbone

Prolonged contact between a corrosive liquid and metal alloys can cause progressive dealloying. For one such process as liquid-metal dealloying (LMD), phase field models have been developed to understand the mechanisms leading to complex morphologies. However, the LMD governing equations in these models often involve coupled non-linear partial differential equations (PDE), which are challenging to solve numerically. In particular, numerical stiffness in the PDEs requires an extremely refined time step size (on the order of 10 -12 s or smaller). This computational bottleneck is especially problematic when running LMD simulation until a late time horizon is required. This motivates the development of surrogate models capable of leaping forward in time, by skipping several consecutive time steps at-once. In this paper, we propose a U-shaped adaptive Fourier neural operator (U-AFNO), a machine learning (ML) based model inspired by recent advances in neural operator learning. U-AFNO employs U-Nets for extracting and reconstructing local features within the physical fields, and passes the latent space through a vision transformer (ViT) implemented in the Fourier space (AFNO). We use U-AFNOs to learn the dynamics of mapping the field at a current time step into a later time step. We also identify global quantities of interest (QoI) describing the corrosion process (e.g., the deformation of the liquid-metal interface, lost metal, etc.) and show that our proposed U-AFNO model is able to accurately predict the field dynamics, in spite of the chaotic nature of LMD. Most notably, our model reproduces the key microstructure statistics and QoIs with a level of accuracy on par with the high-fidelity numerical solver, while achieving a significant 11, 200 × speed-up on a high-resolution grid when comparing the computational expense per time step. Finally, we also investigate the opportunity of using hybrid simulations, in which we alternate forward leaps in time using the U-AFNO with high-fidelity time stepping. We demonstrate that while advantageous for some surrogate model design choices, our proposed U-AFNO model in fully auto-regressive settings consistently outperforms hybrid schemes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Non-equilibrium pathways to emergent polar supertextures

Ultrafast stimuli can stabilize metastable states of matter inaccessible by equilibrium means. Establishing the spatiotemporal link between ultrafast excitation and metastability is crucial to understand these phenomena. Here, in this work, we utilize single-shot optical pump–X-ray probe measurements to capture snapshots of the emergence of a persistent polar vortex supercrystal in a heterostructure that hosts a fine balance between built-in electrostatic and elastic frustrations by design. By perturbing this balance with photoinduced charges, an initially heterogeneous mixture of polar phase disorders within a few picoseconds, leading to a state composed of disordered ferroelectric and suppressed vortex orders. On the picosecond–nanosecond timescales, transient labyrinthine fluctuations develop, accompanied by the recovery of the vortex order. On longer timescales, these fluctuations are progressively quenched by dynamical strain modulations, which drive the collective emergence of a single vortex supercrystal phase. Our results, corroborated by dynamical phase-field modelling, reveal non-equilibrium pathways following the ultrafast excitation of designer systems to persistent metastability.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Subterahertz collective dynamics of polar vortices

The collective dynamics of topological structures are of interest from both fundamental and applied perspectives. For example, studies of dynamical properties of magnetic vortices and skyrmions have not only deepened our understanding of many-body physics but also offered potential applications in data processing and storage. Topological structures constructed from electrical polarization, rather than electron spin, have recently been realized in ferroelectric superlattices, and these are promising for ultrafast electric-field control of topological orders. However, little is known about the dynamics underlying the functionality of such complex extended nanostructures. In this study, using terahertz-field excitation and femtosecond X-ray diffraction measurements, we observe ultrafast collective polarization dynamics that are unique to polar vortices, with orders-of-magnitude higher frequencies and smaller lateral size than those of experimentally realized magnetic vortices. A previously unseen tunable mode, hereafter referred to as a vortexon, emerges in the form of transient arrays of nanoscale circular patterns of atomic displacements, which reverse their vorticity on picosecond timescales. Its frequency is considerably reduced (softened) at a critical strain, indicating a condensation (freezing) of structural dynamics. We use first-principles-based atomistic calculations and phase-field modelling to reveal the microscopic atomic arrangements and corroborate the frequencies of the vortex modes. The discovery of subterahertz collective dynamics in polar vortices opens opportunities for electric-field-driven data processing in topological structures with ultrahigh speed and density.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Learning heterogeneous reaction kinetics from X-ray videos pixel by pixel

Reaction rates at spatially heterogeneous, unstable interfaces are notoriously difficult to quantify, yet are essential in engineering many chemical systems, such as batteries and electrocatalysts. Experimental characterizations of such materials by operando microscopy produce rich image datasets, but data-driven methods to learn physics from these images are still lacking because of the complex coupling of reaction kinetics, surface chemistry and phase separation. Here we show that heterogeneous reaction kinetics can be learned from in situ scanning transmission X-ray microscopy (STXM) images of carbon-coated lithium iron phosphate (LFP) nanoparticles. Combining a large dataset of STXM images with a thermodynamically consistent electrochemical phase-field model, partial differential equation (PDE)-constrained optimization and uncertainty quantification, we extract the free-energy landscape and reaction kinetics and verify their consistency with theoretical models. We also simultaneously learn the spatial heterogeneity of the reaction rate, which closely matches the carbon-coating thickness profiles obtained through Auger electron microscopy (AEM). Across 180,000 image pixels, the mean discrepancy with the learned model is remarkably small (<7%) and comparable with experimental noise. Our results open the possibility of learning nonequilibrium material properties beyond the reach of traditional experimental methods and offer a new non-destructive technique for characterizing and optimizing heterogeneous reactive surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Collisions of deformable cells lead to collective migration

Collective migration of eukaryotic cells plays a fundamental role in tissue growth, wound healing and immune response. The motion, arising spontaneously or in response to chemical and mechanical stimuli, is also important for understanding life-threatening pathologies, such as cancer and metastasis formation. We present a phase-field model to describe the movement of many self-organized, interacting cells. The model takes into account the main mechanisms of cell motility – acto-myosin dynamics, as well as substrate-mediated and cell-cell adhesion. It predicts that collective cell migration emerges spontaneously as a result of inelastic collisions between neighboring cells: collisions lead to a mutual alignment of the cell velocities and to the formation of coherently-moving multi-cellular clusters. Small cell-to-cell adhesion, in turn, reduces the propensity for large-scale collective migration, while higher adhesion leads to the formation of moving bands. Our study provides valuable insight into biological processes associated with collective cell motility.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Morphodynamics of dendrite growth in alumina based all solid-state sodium metal batteries

All solid-state batteries (ASSBs) with ceramic electrolytes and alkali metal anodes are a potential future energy storage technology for vehicle electrification and smart grids. However, uncontrollable dendrite growth toward ultimate short circuiting in solid electrolytes (SEs) has become a serious concern in the design of long-cycle, safe ASSBs, and the underlying mechanism has remained unclear. Here through multiscale imaging and morphodynamic tracking we show that Na dendrites grow in β''-Al 2 O 3 SEs through an alternating sequence of Na deposition and crack propagation. Atomic-scale imaging evidenced that electrochemical cycling causes massive delamination cracking along the Na + conduction planes, accompanied by the closure of neighboring conduction channels. In situ SEM observations revealed a dynamic interplay between Na deposition and crack propagation: Na deposition accumulates mechanical stress that induces cracking; cracking releases the local stress, which promotes further Na deposition. Thus, Na deposition and cracking alternatingly proceed until short circuits take place. A multiscale phase-field model is developed to recapitulate the morphodynamics of Na dendrite growth, predicting the tree-like fractal morphology of the growing dendrites. Importantly, our findings suggest that decoupling between Na deposition and cracking represents an important route to mitigate uncontrollable dendrite growth in ASSBs.

25 ENERGY STORAGE↗
DOE OSTI2014

Impact of interplay between magnetic field, transformation strain, and coarsening on variant selection in L1{sub 0}-type FePd

Variant selection of L1{sub 0}-type ferromagnetic alloys has been numerically investigated using the phase-field modeling, to clarify the phenomena at greater temporal and spatial resolution and to reveal the underlying mechanism. The duration for which the external magnetic field is effective is found to be very short, and variant selection is significantly affected by not only direct response to the external magnetic field but also their interplay between the field, intrinsic transformation strain, and various thermodynamic energy components involved in the course of microstructure evolution. The detailed mechanism of the interplay was quantitatively analyzed in terms of the driving force for the variant selection, by partitioning it into the various energy components. Careful examination of the variant selection at the very early stage revealed that the slight difference in size and configuration of variants during disorder-to-order transition realized by the interplay between transformation strain and external field is essentially needed before proceeding to the latter stage of the variant selection driven by interface energy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electric-field-driven magnetization reversal in square-shaped nanomagnet-based multiferroic heterostructure

Based on phase field modeling and thermodynamic analysis, purely electric-field-driven magnetization reversal was shown to be possible in a multiferroic heterostructure of a square-shaped amorphous Co{sub 40}Fe{sub 40}B{sub 20} nanomagnet on top of a ferroelectric layer through electrostrain. The reversal is made possible by engineering the mutual interactions among the built-in uniaxial magnetic anisotropy, the geometry-dependent magnetic configuration anisotropy, and the magnetoelastic anisotropy. Particularly, the incorporation of the built-in uniaxial anisotropy made it possible to reverse magnetization with one single unipolar electrostrain pulse, which is simpler than previous designs involving the use of bipolar electrostrains and may alleviate ferroelectric fatigue. Critical conditions for triggering the magnetization reversal are identified.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electroelastic fields in artificially created vortex cores in epitaxial BiFeO 3 thin films

Here we employ phase-field modeling to explore the elastic properties of artificially created 1-D domain walls in (001) p -oriented BiFeO 3 thin films, composed of a junction of the four polarization variants, all with the same out-of-plane polarization. It was found that these junctions exhibit peculiarly high electroelastic fields induced by the neighboring ferroelastic/ferroelectric domains. The vortex core exhibits a volume expansion, while the anti-vortex core is more compressive. We also discuss possible ways to control the electroelastic field, such as varying material constant and applying transverse electric field.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Phase-field approach to cellular blebbing

Bulges in the plasma membrane of cells known as blebs can form spontaneously in a wide range of biological processes, but what controls their shape and stability remains incompletely understood. Here, to address this we introduce a dual phase-field model with coupled order parameters representing the cell cortex and plasma membrane that can quantitatively model blebbing in three dimensions. Simulations and sharp-interface analyses reveal that, depending on whether blebbing occurs by detachment of the plasma membrane or rupture of the actin cortex, blebs can form discontinuously through a saddle-node bifurcation or continuously with increasing cortical tension. The model predictions are in good quantitative agreement with existing experimental data for laser-induced cortex rupture.

Biological and medical sciences↗
DOE OSTI2015

Domain pinning near a single-grain boundary in tetragonal and rhombohedral lead zirconate titanate films

The interaction of grain boundaries with ferroelectric domain walls strongly influences the extrinsic contribution to piezoelectric activity in Pb(Zr,Ti)O 3 (PZT), ubiquitous in modern transducers and actuators. However, the fundamental understanding of these phenomena has been limited by complex mechanisms originating from the interplay of atomic-level domain wall pinning, collective domain wall dynamics, and emergent mesoscopic behavior. This contribution utilizes engineered grain boundaries created by depositing epitaxial PZT films with various Zr:Ti ratio onto 24º SrTiO 3 tilt bicrystals. The nonlinear piezoelectric response and surface domain structure across the boundary are investigated using piezoresponse force microscopy whilst cross section domain structure is studied using transmission electron microscopy. The grain boundary reduces domain wall motion over a width of 800±70 nm for PZT 45:55 and 450±30 nm for PZT 52:48. Phase field modeling provides an understanding of the elastic and electric fields associated with the grain boundary and local domain configurations. In conclusion, this study demonstrates that complex mesoscopic behaviors can be explored to complement atomic-level pictures of the material system.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Viscous fingering with partially miscible fluids

Viscous fingering—the fluid-mechanical instability that takes place when a low-viscosity fluid displaces a high-viscosity fluid—has traditionally been studied under either fully miscible or fully immiscible fluid systems. In this work, we study the impact of partial miscibility (a common occurrence in practice) on the fingering dynamics. Through a careful design of the thermodynamic free energy of a binary mixture, we develop a phase-field model of fluid-fluid displacements in a Hele-Shaw cell for the general case in which the two fluids have limited (but nonzero) solubility into one another.We show, bymeans of high-resolution numerical simulations, that partial miscibility exerts a powerful control on the degree of fingering: fluid dissolution hinders fingering while fluid exsolution enhances fingering. Additionally, we show that, as a result of the interplay between compositional exchange and the hydrodynamic pattern-forming process, stronger fingering promotes the system to approach thermodynamic equilibrium more quickly.

42 ENGINEERING↗
DOE OSTI2017

Facilitation of Ferroelectric Switching via Mechanical Manipulation of Hierarchical Nanoscale Domain Structures

Heterogeneous ferroelastic transition that produces hierarchical 90° tetragonal nanodomains via mechanical loading and its effect on facilitating ferroelectric domain switching in relaxor-based ferroelectrics were explored. Combining in situ electron microscopy characterization and phase-field modeling, we reveal the nature of the transition process and discover that the transition lowers by 40% the electrical loading threshold needed for ferroelectric domain switching. Our results advance the fundamental understanding of ferroelectric domain switching behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Light-activated Gigahertz Ferroelectric Domain Dynamics

Using time- and spatially-resolved hard X-ray diffraction microscopy, the striking structural and electrical dynamics upon optical excitation of a single crystal of BaTiO 3 are simultaneously captured on sub-nanoseconds and nanoscale within individual ferroelectric domains and across walls. A large emergent photo-induced electric field of up to 20 million volts per meter is discovered in a surface layer of the crystal, which then drives polarization and lattice dynamics that are dramatically distinct in a surface layer versus bulk regions. A dynamical phase-field modeling (DPFM) method is developed that reveals the microscopic origin of these dynamics, leading to GHz polarization and elastic waves travelling in the crystal with sonic speeds and spatially varying frequencies. The advance of spatiotemporal imaging and dynamical modeling tools open opportunities of disentangling ultrafast processes in complex mesoscale structures such as ferroelectric domains

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Electric field control of chirality

Polar textures have attracted substantial attention in recent years as a promising analog to spin-based textures in ferromagnets. Here, using optical second-harmonic generation–based circular dichroism, we demonstrate deterministic and reversible control of chirality over mesoscale regions in ferroelectric vortices using an applied electric field. The microscopic origins of the chirality, the pathway during the switching, and the mechanism for electric field control are described theoretically via phase-field modeling and second-principles simulations, and experimentally by examination of the microscopic response of the vortices under an applied field. The emergence of chirality from the combination of nonchiral materials and subsequent control of the handedness with an electric field has far-reaching implications for new electronics based on chirality as a field-controllable order parameter.

36 MATERIALS SCIENCE↗
DOE OSTI2025

ORNL/PFiSM

Simple phase-field model (PFM) based on SAMRAI, Sundials and hypre

Fattebert, Jean-Luc [Oak Ridge National Laboratory↗