Search NASA⌕ Search

SEARCH · Search NASA

Results for “Discontinuous material properties”

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.

At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Elucidating the Microscale Behavior and Phase Separation Kinetics of Thermally Responsive Ionic Liquid–Water Mixtures

Thermally responsive ionic liquids (ILs) exhibit liquid-liquid phase separation into a water-rich (WR) and ionic-liquid-rich (ILR) phase when heated above a lower critical solution temperature (LCST). This phase behavior has been leveraged for applications ranging from forward osmosis (FO) desalination, where the IL acts as a draw solute, to refrigeration and dehumidification cycles, where the IL acts as a liquid desiccant. While significant effort has been devoted to characterizing the thermodynamic and thermophysical properties of LCST ILs, their phase separation kinetics have not been investigated. In this work, we describe the macroscale phase separation kinetics (phase separation time) by gleaning insight into the microscale colloidal behavior of aqueous mixtures of four different materials, P 4444 TFA (tetrabutylphosphonium-2,4-trifluoroacetate), P 4444 DMBS (tetrabutylphosphonium-2,4-dimethyl-benzenesulfonate), N 4444 Sal (tetrabutylammonium salicylate), and P 4444 Sal (tetrabutylphosphonium salicylate) as a function of IL concentration at a separation temperature of 70 °C. We report the discontinuous microscale size distributions for each material and correlate their theoretical settling velocities to experimental phase separation times. The results indicate that a simple Stokes' law model can predict the phase separation time within reasonable accuracy. Overall, this work lays the foundation for understanding the micro- to macroscale phase separation behavior and kinetics of LCST ILs for various water-energy applications.

LCST↗
DOE OSTI2025

Heterostructure engineering for wurtzite LaN

Wurtzite LaN (wz-LaN) is a semiconducting nitride with favorable piezoelectric and ferroelectric properties, making it promising for applications in electronics. Here, we use first-principles density functional theory with a hybrid functional to investigate several features that are key for its use in heterostructures. First, for the purposes of growing wz-LaN on a substrate or designing a heterostructure, we show that it can be lattice-matched with a number of cubic materials along their [111] axes. We also evaluate the bound charge at such interfaces, taking into account both the polarization discontinuity and the piezoelectric polarization due to pseudomorphic strain. Second, we investigate band alignments and assess the results for interfaces with zincblende-, rocksalt-, and perovskite-structure compounds, along with chemically similar wurtzite and rocksalt nitrides. Our results provide guidance for the development of electronic devices based on wz-LaN.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Underlying mechanism of structural transformation between GaSb and GaAs response to intense electronic excitation

Ion irradiation of semiconductors has emerged as a promising approach for fabricating self-organized nanosystems with high atomic precision, despite often being accompanied by undesirable phenomena. Exploring the mechanisms underlying structural transformations is crucial for assessing nanostructure array types under complex irradiation environments. By quantitatively calculating the thermodynamically driven processes and analyzing the impact of intrinsic structural parameters, distinct structural transformations in response to intense electronic excitation are systematically investigated in gallium antimonide (GaSb) and gallium arsenide (GaAs) systems. In high-energy regimes, the nanofibers layer of GaSb exhibits intriguing structural discrepancy, characterized by partial nanofibers with coherent boundaries, interspersed nanopores accompanied by antisite defects and Ga precipitates, distinguishing to a series of discontinuous latent tracks that emerged within cylindrical trajectories in GaAs. Furthermore, significant diffusion behaviors of the nanohillocks are discovered in GaAs, with higher average roughness than GaSb, driven by the gradient stress distribution influenced by the free-surface effects. The deposition energy for melting phase formation, Gibbs free energy, and Ga diffusion coefficients contribute to the distinctive structural features, evidencing relatively stable morphological configurations and higher irradiation resistance in GaAs. Consequently, special optoelectronic properties associated with structural discrepancies facilitate the design and optimization of material functionalities by irradiation technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Density functional theory of material design: fundamentals and applications—II

Abstract This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and basics of density functional theory. In DFT-II, we focus on fundamentals of DFT and their implications for the betterment of the theory. We start our presentation with the exact DFT results followed by the concept of exchange-correlation (xc) or Fermi-Coulomb hole and its relationship with xc energy functional. We also provide the exact conditions for the xc-hole, xc-energy and xc-potential along with their physical interpretation. Next, we describe the extension of DFT for non-integer number of electrons, the piecewise linearity of total energy and discontinuity of chemical potential at integer particle numbers, and derivative discontinuity of the xc potential, which has consequences on fundamental gap of solids. After that, we present how one obtains more accurate xc energy functionals by going beyond the LDA. We discuss the gradient expansion approximation (GEA), generalized gradient approximation (GGA), and hybrid functional approaches to designing better xc energy functionals that give accurate total energies. However, these functionals fail to predict properties like the ionization potential and the band gap. Thus, we next describe different methods of modelling these potentials and results of their application for calculation of the band gaps of different solids to highlight accuracy of different xc potentials. Finally, we conclude with a glimpse on orbital-free density functional theory and the machine learning approach.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Combining variational autoencoders and physical bias for improved microscopy data analysis *

Electron and scanning probe microscopy produce vast amounts of data in the form of images or hyperspectral data, such as electron energy loss spectroscopy or 4D scanning transmission electron microscope, that contain information on a wide range of structural, physical, and chemical properties of materials. To extract valuable insights from these data, it is crucial to identify physically separate regions in the data, such as phases, ferroic variants, and boundaries between them. In order to derive an easily interpretable feature analysis, combining with well-defined boundaries in a principled and unsupervised manner, here we present a physics augmented machine learning method which combines the capability of variational autoencoders to disentangle factors of variability within the data and the physics driven loss function that seeks to minimize the total length of the discontinuities in images corresponding to latent representations. Our method is applied to various materials, including NiO-LSMO, BiFeO 3 , and graphene. The results demonstrate the effectiveness of our approach in extracting meaningful information from large volumes of imaging data. The customized codes of the required functions and classes to develop phyVAE is available at https://github.com/arpanbiswas52/phy-VAE.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Status of Eddy Current Developments at INL

Both standard and advanced Light Water Reactor (LWR) fuel systems are composed of fuel pellets enclosed in a metallic cladding. The fuel cladding represents the first containment of the fission products and the first safety barrier. Upon progression of irradiation, the cladding properties deteriorate, mainly due to the pick-up of hydrogen, which causes embrittlement, and the consequence corrosion that reduced the metallic substrate. Those changes in the properties combined with the harsh environment, e.g., fatigue and fretting occurring during operation, might eventually lead to loss of hermeticity. Therefore, it is important to be able to quantify the amount of corrosion taking place and to detect and size structural discontinuity that can promote cladding failure. Eddy current testing is one of the non-destructive methods employed for this purpose. Inspections are carried out using special probes, which are designed and optimized to inspect a tube with well-defined geometrical and physical characteristics, i.e. external diameter, wall thickness, material electric conductivity and magnetic permeability. The inspection goals are mainly twofold: first, the determination of the amount of corrosion by measurement of the external oxide thickness; second, the detection of flaws in the tube wall, ether on the external or the internal surface of the tube. This report summarizes the available capabilities for eddy current testing of LWR fuel claddings, identifies needs and are of developments for testing of ATF claddings.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Quantum phase transitions in long-range interacting hyperuniform spin chains in a transverse field

Hyperuniform states of matter are characterized by anomalous suppression of long-wavelength density fluctuations. While most of the interesting cases of disordered hyperuniformity are provided by complex many-body systems such as liquids or amorphous solids, classical spin chains with certain long-range interactions have been shown to demonstrate the same phenomenon. Such spin-chain systems are ideal models for exploring the effects of quantum mechanics on hyperuniformity. It is well-known that the transverse field Ising model shows a quantum phase transition (QPT) at zero temperature. Under the quantum effects of a transverse magnetic field, classical hyperuniform spin chains are expected to lose their hyperuniformity. High-precision simulations of these cases are complicated because of the presence of highly nontrivial long-range interactions. We perform an extensive analysis of these systems using density matrix renormalization group simulations to study the possibilities of phase transitions and the mechanism by which they lose hyperuniformity. Even for a spin chain of length 30, we see discontinuous changes in properties like the “τ order metric” of the ground state, the measure of hyperuniformity, and the second cumulant of the total magnetization along the x-direction, all suggestive of first-order QPTs. An interesting feature of the phase transitions in these disordered hyperuniform spin chains is that, depending on the parameter values, the presence of a transverse magnetic field may lead remarkably to an increase in the order of the ground state as measured by the “τ order metric,” even if hyperuniformity is lost. Therefore, it would be possible to design materials to target specific novel quantum behaviors in the presence of a transverse magnetic field. Our numerical investigations suggest that these spin chains can show no more than two QPTs. We further analyze the long-range interacting spin chains via the Jordan-Wigner mapping onto a system of spinless fermions, showing that under the pairwise-interaction approximation and a mean-field treatment, there can be at most two quantum phase transitions. Here, based on these numerical and theoretical explorations, we conjecture that for spin chains with long-range pair interactions that have convergent cosine transforms, there can be a maximum of two quantum phase transitions at zero temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Neural Network-Enhanced Reproducing Kernel Particle Method for Image-Based Multiphysics Damage Modeling of Energy Storage Materials

Energy storage materials undergo significant stresses during charge/discharge cycling, which makes understanding their reliability and durability fundamental in predicting performance and service life. Strong electrochemical-mechanical coupling and highly anisotropic material properties contribute to the formation and propagation of micro-cracking, largely along material interfaces and grain boundaries. With microstructural images supplied by the National Renewable Energy Laboratory (NREL), image-based modeling techniques are used to represent the complex material microstructures that dictate the coupled physics of these systems. Traditional electrochemical-mechanical models rely on mesh-based finite element methods, which can lead to difficulties in capturing crack propagation due to mesh dependency. Additionally, commonly used damage models, such as the continuous damage model and the cohesive zone model, often have steep tradeoffs between discontinuous field accuracy and computational expense. In this work, a neural network-enhanced reproducing kernel particle method (NN-RKPM) [1] is leveraged to accurately capture damage and crack propagation throughout the material by learning the location, orientation, and sharpness of discontinuity while allowing for a coarser nodal distribution than that necessary for capturing sharp solution transitions using traditional mesh-based methods. NN-RKPM is used to inform how crack opening and closure in turn affect the coupled chemical equations and material microstructure. Reference: [1] Baek, J., Chen, J. S., Susuki, K., "Neural Network enhanced Reproducing Kernel Particle Method for Modeling Localizations," International Journal for Numerical Methods in Engineering, Vol. 123, pp 4422-4454, https://doi.org/10.1002/nme.7040, 2022.

damage modeling↗
DOE OSTI2023

Superconductivity by alloying the topological insulator SnBi 2 Te 4

Alloying indium into the topological insulator SnBi 2 Te 4 induces bulk superconductivity with critical temperatures T c up to 1.85 K and upper critical fields up to about 14 kOe. This is confirmed by electrical resistivity, heat capacity, and magnetic susceptibility measurements. The heat capacity shows a discontinuity at T c and temperature dependence below T c consistent with weak coupling BCS theory, and suggests a superconducting gap near 0.25 meV. The superconductivity is type-II and the topological surface states have been verified by photoemission. Here, a simple picture suggests analogies with the isostructural magnetic topological insulator MnBi 2 Te 4 , in which a natural heterostructure hosts complementary properties on different sublattices, and motivates new interest in this large family of compounds. The existence of both topological surface states and superconductivity in Sn 1-x In x Bi 2 Te 4 identifies these materials as promising candidates for the study of topological superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

A method for generating moving, orthogonal, area preserving polygonal meshes

A new method for generating locally orthogonal polygonal meshes from a set of generator points is presented in which polygon areas are a constraint. The area constraint property is particularly useful for particle methods where moving polygons track a discrete portion of material. Because Voronoi polygon meshes have some very attractive mathematical and numerical properties for numerical computation, a generalization of Voronoi polygon meshes was formulated that enforces a polygon area constraint. Area constrained moving polygonal meshes allow one to develop hybrid particle-mesh numerical methods that display some of the most attractive features of each approach. It is shown that this mesh construction method can continuously reconnect a moving, unstructured polygonal mesh in a pseudo-Lagrangian fashion without change in cell area/volume, and the method's ability to simulate various physical scenarios is shown. Overall, the advantages are identified for incompressible fluid flow calculations, with demonstration cases that include material discontinuities of all three phases of matter and large density jumps.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Substitution of virgin carbon fiber with low-cost recycled fiber in automotive grade injection molding polyamide 66 for equivalent composite mechanical performance with improved sustainability

Recycled carbon fiber has historically proven challenging to integrate into composite manufacturing due in no small part to the low-density, randomly oriented, discontinuous fiber format that results from typical recycling. Discontinuous fiber requires the use of alternative technologies than those traditionally applied to continuous fiber (e.g., hand lay-up, winding). Extrusion compounding is one such applicable technology, but material transfer into the system requires alternative feeding equipment or the use of an altered procedure as trialed in this research. In this study, an injection molding compound for automotive applications was prepared with recycled carbon fiber and compared against an existing commercial compound. Input fibers and molded compound were evaluated for mechanical performance, while relevant variables such as compounded fiber alignment and aspect ratio were compared to the existing baseline material to confirm a like-for-like composite material structure. Overall, analysis indicates that recycled fiber performs similarly to virgin fiber reinforcement, demonstrating that recycled fiber may be a viable drop-in replacement for short-fiber discontinuous applications.

42 ENGINEERING↗
DOE OSTI2021

Chiral Topological Surface States on a Finite Square Photonic Crystal Bounded by Air

Chiral, topologically protected, photonic surface states can be found at the boundary between gyrotropic photonic crystals where a changing magnetic field induces different topology across the interface. Typically, photonic crystals with either a suitable band structure on both sides of the interface to provide a band gap and evanescent decay of the surface states away from the interface, or an outer layer with engineered material properties is required. In this paper, we show the emergence of topological, unidirectional surface states at the termination of finite gyrotropic photonic crystals with a simple square lattice and C 4 rotational symmetry bounded by a vacuum, eliminating the need for an outside layer to enable chiral surface modes. Here, we start from an infinite, time-reversal-symmetry-breaking photonic crystal with a band gap associated with bands with nonzero Chern numbers, different from all-zero Chern numbers in air. We then modify the photonic crystal to move this band gap below the light line, while maintaining the Chern-number discontinuities. Band-structure calculations for a supercell approximating a photonic crystal finite in the direction normal to the surface demonstrate the existence, dispersion, and chirality of the surface mode. Extensive direct scattering calculations for a point source and spatial Fourier analysis further reveal a unidirectional free-space topological surface state, which propagates counterclockwise around the surface of a finite photonic crystal, providing a nearly foolproof way to cross-check the surface-mode band structure unaffected by backscattering from local defects. Additionally, scattering simulations allow an independent characterization of the state dispersion and unveil the robustness of the topological plasmonic mode propagation around the 90° bends of the structure, being due to only radiation leakage. In contrast to buried topological surface states, the observed surface modes at the photonic crystal–air interface have the advantage of being accessible to the outside world, allowing one to take advantage of the defect-tolerant backscattering-free surface modes to engineer emission from photonic crystal surfaces into arbitrary free-space beam shapes and directions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Elucidate the Thermal Degradation Mechanism of Y6‐Based Organic Solar Cells by Establishing Structure‐Property Correlation

Abstract Organic solar cells (OSCs) achieved performance booming benefiting from the emerging of non‐fullerene acceptors, while inadequate device stability hampers their further application. At present, the prevalent belief attributes the inevitable thermal degradation of OSC device to morphological instability caused by excessive phase separation and crystallization in the active layer during device operation. However, it is inapplicable for state‐of‐art Y6‐based devices which strongly degrade before large‐scale morphology change. Herein, an alternative degradation mechanism is elucidated wherein molecular orientation change and demixing induced performance degradation in Y6‐based devices. Distinct from IT‐4F‐based counterpart, Y6‐based devices suffer severe thermal degradation dominated by open‐circuit voltage (V OC ) and fill factor (FF) losses. TheV OC loss is attributed to molecular orientation transition of polymer donors from edge‐on to face‐on, leading to a strong built‐in potential reduction and increase in non‐radiative loss due to energy level shifting. As forFFdecay, discontinuous acceptor phases result in electron mobility decrease by over orders of magnitude, originating from the increased molecular stacking and phase separation. This work reveals the thermal degradation mechanism for Y6‐based devices and correlates the photoelectric properties with morphology instability, which will offer guidance for improving the stability of high‐performance OSCs.

Chemistry↗
DOE OSTI2021

Closures and Simulation for Thermal Radiation Transport in Stochastic Media with Nonlinear Temperature Dependence

Because of the practical challenge of rendering very complex realistic spatial structures for numerical work, it is common practice to resort to characterizing such media as stochastic mixtures of materials, ideally parametrized with low order statistics such as the mean, variance, and correlation functions of the now random material properties. This enables realizations of the medium to be repeatedly generated and radiation transport computations to, in principle, be performed for a large ensemble of these realizations to obtain a statistically well-characterized radiation field. Statistical post-processing yields desired quantities such as conditional and unconditional mean radiation flux and probability distributions of transmitted radiation. However, such computations prove expensive for all but the simplest stochastic geometries and are most suited for benchmarking approximate models. The most common approximations lead to homogenized media so that transport computations are required only on a single medium realization but by construct provide only limited statistical information on the radiation field. Almost all approximate approaches to this problem attempt to develop equations for low order moments of the radiation intensity (mean, second moment, correlation function) but inevitably encounter a closure problem: the equation for any statistical moment will contain terms depending on unknown higher-order moments. Thus, the challenge shifts to one of developing closure relations that relate the unknown moments to the lower order moments. Under very special conditions, an exact closure can be derived but in general closures are heuristically stated constitutive relations. Also, closure approaches depend on whether the mixing statistics are spatially and/or temporally continuous as in fluctuating turbulent fields, or discontinuous as in randomly mixed solid chunks of material. Thus, unconditional averaging is generally applied in the former case but conditional averaging is more appropriate when the mixing is discontinuous. In this work, the emphasis is on binary statistical mixtures of immiscible fluids as as such the quantities of interest are averages (flux, temperature) conditioned on the material type.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Performance of Heterostructural TaC/AlGaN Schottky Diodes Based on First Principles Electronic Structure Properties

Advances in ultra-wide bandgap materials, such as high Al-content AlxGa1-xN (AlGaN), are essential for next generation power electronics, but the requirement for lattice matched substrates is currently a significant obstacle. Recently, conductive TaC has emerged as a promising virtual substrate for AlGaN heteroepitaxy, with wurtzite (0001) AlxGa1-xN lattice-matched to rocksalt (111) TaC at x ~ 0.5. Thus, understanding and controlling the electronic properties of the TaC/AlGaN interface is key for developing technological applications based on TaC/AlGaN devices. Using density functional theory and electronic structure calculations, we here investigate TaC/Al0.5Ga0.5N interfaces, where we include explicit alloy models in the slab calculations. We predict the Schottky barrier height and the electric field discontinuity resulting from interface charges. Considering all possible combinations of (Ta, C) substrate termination, (Al/Ga, N) nucleation, and (Al/Ga, N) polarity, we construct a chemical potential phase diagram to identify the stable interfaces that can be accessed through variation of the synthesis conditions. The predicted interface electronic properties are implemented in device performance simulations to demonstrate a practical design for a strain-free, high-efficiency TaC/AlGaN Schottky diode with a low barrier height and without interface charges, underscoring the potential of TaC as a substrate for ultra-wide bandgap devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Oxyfluoride superlattices K Ta O 3 / K M F 3 ( M = Zn , Ni ) : Structural and electronic phenomena

The structural and electronic properties of KTaO 3 /KZnF 3 and KTaO 3 /KNiF 3 oxyfluoride superlattices are studied from first-principles density functional theory calculations. Here we highlight, that beyond a critical layer thickness, these systems exhibit an insulator to metal transition that gives rise to the appearance of two-dimensional electron and hole gas, confined both, due the band alignment, within the oxide layer. The origin of the insulator to metal transition is related to the polar discontinuity at the interfaces. The behavior is discussed in terms of a simple electrostatic model and compared to that of the prototypical LaAlO 3 /SrTiO 3 oxide system. The magnetic properties KTaO 3 /KNiF 3 superlattices are further discussed, revealing a sizable Rashba-type spin splitting at these interfaces, much larger than in similar oxide/oxide systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Anisotropic thermal-conductivity degradation in the phase-field method accounting for crack directionality

Dynamic loads applied to metals may lead to brittle or ductile fracture depending on the imposed strain rates, material properties, and specimen geometry. With an increase in the applied velocity, brittle to ductile failure mode transition may also be observed. Furthermore, at high strain rates, ductile fracture may be preceded by shear bands, which are narrow bands of intense plastic deformation, typically accompanied by a significant rise in temperature. Reliable models are needed to predict the response of metals subject to dynamic loads. In particular, capturing the interplay between heat conduction and crack propagation using the phase-field fracture method is still an open research field. To accurately capture the heat transfer physics across crack surfaces, damage models degrading thermal-conductivity are necessary. While isotropic thermal-conductivity degradation models were proposed, they may lead to errors as they are indifferent to crack directionality. In our current work, a new anisotropic approach is proposed in which thermal-conductivity, which depends on the phase-field gradient, is degraded solely across the crack. Here, it is shown that this approach improves the near-field approximation of temperature and heat flux compared with isotropic degradation, when taking the discontinuous crack solutions as reference. Additionally, the anisotropic degradation approach is implemented in a unified dynamic fracture model and a couple of examples demonstrate the viability of this approach.

42 ENGINEERING↗
DOE OSTI2021

Unraveling the discontinuous plastic flow of a Co-Cr-Fe-Ni-Mo multiprincipal-element alloy at deep cryogenic temperatures

We report an analysis of the discontinuous plastic flow of a multiprincipal-element alloy, Co 17.5 Cr 12.5 Fe 55 Ni 10 Mo 5 (atomic percent, at. %), in the temperature range of 0.5–4.2 K showing serrated deformation curves. Using the analytical techniques, we studied the statistics of the stress drops associated with the unstable plastic flow. The analysis showed that the complexity and heterogeneity of a discontinuous plastic flow were reduced when the temperature was lowered. This behavior was associated with the effects of dynamic recovery and adiabatic heating on the dislocation-density evolution.

36 MATERIALS SCIENCE↗