Search NASA⌕ Search

SEARCH · Search NASA

Results for “Structural order parameter”

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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Calculation of mode lifetimes in weakly anharmonic solids using self-consistent ensemble eigenstates of the Liouvillian

Recent schemes for the efficient calculation of vibrational mode frequencies and lifetimes in weakly anharmonic systems such as solid crystal structures have shown promise, with simple relationships being observed between low order moments of the Liouvillian and the observed lifetime. While only shown empirically, two parameters seemed sufficient to determine the lifetime to high accuracy over a large range of temperatures for a few simple low degree of freedom models and a Lennard–Jones solid. In this paper we analytically reproduce the numerically observed relationship using a few generally applicable assumptions about the density of states. This advance is made by studying the autocorrelation based on an “ensemble eigenstate” of the Liouvillian. We propose the use of this ensemble eigenstate as the basis for autocorrelations to simplify calculations in richer systems. Finally, an analysis is also performed of the relationship between canonical and microcanonical autocorrelation functions and a long standing error in the long time behavior of such functions originally presented by Sen, Sinkovits, and Chakravarti is corrected.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Symmetry Breaking and Ascending in the Magnetic Kagome Metal FeGe

Spontaneous symmetry breaking—the phenomenon in which an infinitesimal perturbation can cause the system to break the underlying symmetry—is a cornerstone concept in the understanding of interacting solid-state systems. In a typical series of temperature-driven phase transitions, higher-temperature phases are more symmetric due to the stabilizing effect of entropy that becomes dominant as the temperature is increased. However, the opposite is rare but possible when there are multiple degrees of freedom in the system. Here, we present such an example of a symmetry-ascending phenomenon upon cooling in a magnetic kagome metal FeGe by utilizing neutron Larmor diffraction and Raman spectroscopy. FeGe has a kagome lattice structure with simple A-type antiferromagnetic order below Néel temperature T N ≈ 400 K and a charge density wave (CDW) transition at T CDW ≈ 110 K , followed by a spin-canting transition at around 60 K. In the paramagnetic state at 460 K, we confirm that the crystal structure is indeed a hexagonal kagome lattice. On cooling to around T N , the crystal structure changes from hexagonal to monoclinic with in-plane lattice distortions on the order of 10 − 4 and the associated splitting of the double-degenerate phonon mode of the pristine kagome lattice. Upon further cooling to T CDW , the kagome lattice shows a small negative thermal expansion, and the crystal structure gradually becomes more symmetric upon further cooling. A tendency of increasing the crystalline symmetry upon cooling is unusual; it originates from an extremely weak structural instability that coexists and competes with the CDW and magnetic orders. These observations are against the expectations for a simple model with a single order parameter and hence can only be explained by a Landau free energy expansion that takes into account multiple lattice, charge, and spin degrees of freedom. Thus, the determination of the crystalline lattice symmetry as well as the unusual spin-lattice coupling is a first step towards understanding the rich electronic and magnetic properties of the system, and it sheds new light on intertwined orders where the lattice degree of freedom is no longer dominant. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Parameter identification methods for low-order gray box building energy models: A critical review

The body of knowledge on gray box building energy modeling (GBBEM) has been developed over the past few decades and has undergone some important changes recently. Starting with simple methods and simple buildings, the science of GBBEM has grown to encompass complex and more computationally intensive techniques and complex commercial buildings. Numerous works including a recent review have considered model structure and inputs in a nearly systematic way, but no extant work systematically reviews the approaches for GBBEM parameter search initialization and final identification, despite this being arguably the most difficult and impactful part of the modeling process. To this end, we critically review 55 extant works describing advantages, limitations, and domain of applicability of several classes of parameter initialization and optimization techniques specifically for GBBEM. We categorize the classes of methods and analyze the evidence of their applicability for different applications within the field of GBBEM. We find an emerging consensus that initialization of parameter searches for anything other than the simplest building elements is often challenging and sometimes requires a stochastic approach to begin the parameter identification process. After this initial process, faster methods have been used in some cases but often the nature of the problem requires stochastic methods for this portion of the process as well. For less complex systems, more deterministic and efficient methods have been shown to be effective. Finally, we draw conclusions as to the domain of applicability of different classes of initialization and optimization techniques for GBBEEM and offer suggestions for research directions that are likely to prove fruitful.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Predicting Quantum Criticality in Single-Crystalline Ce 2 Ru 3 Ge 5

Strongly correlated f-electron systems are known to host exotic quantum states, such as quantum criticality, complex order parameters, and unconventional superconductivity. However, the appearance of these exotic states is difficult to predict, making the study of quantum critical behavior challenging, especially in ferromagnetic materials. Herein, we report a structure–property map for Ce 2 M 3 X 5 (M = transition metal; X = main group element) that aids in the targeted design of materials likely to exhibit quantum criticality. Guided by this map, we report on the synthesis of single-crystalline Ce 2 Ru 3 Ge 5 and provide, for the first time, magnetic susceptibility, heat capacity, resistivity, and magnetoresistance measurements on single crystals. Here, we observe a weak ferromagnetic-like response at 7.5 K, which is contrasted with the bulk ferromagnetic ordering that appears in polycrystalline samples. Non-Fermi liquid behavior is seen in the temperature dependent electrical resistivity and heat capacity of the single crystals, suggesting proximity to a ferromagnetic quantum critical point without chemical or physical pressure. Given the contrast with previous reports of polycrystals, these results lead us to propose that single crystalline Ce 2 Ru 3 Ge 5 is intrinsically tuned into the vicinity of a ferromagnetic quantum critical point.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Tailoring physical properties of crystals through synthetic temperature control: A case study for new polymorphic NbFeT e 2 phases

Growth parameters play a significant role in the crystal quality and physical properties of layered materials. Here we present a case study on a van der Waals magnetic NbFeTe 2 material. Two different types of polymorphic NbFeTe 2 phases, synthesized at different temperatures, display significantly different behaviors in crystal symmetry, electronic structure, electrical transport, and magnetism. While the phase synthesized at low temperature showing behavior consistent with previous reports, the new phase synthesized at high temperature, has completely different physical properties, such as metallic resistivity, long-range ferromagnetic order, anomalous Hall effect, negative magnetoresistance, and distinct electronic structures. Neutron diffraction reveals out-of-plane ferromagnetism below 70 K, consistent with the electrical transport and magnetic susceptibility studies. Finally, our work suggests that simply tuning synthetic parameters in a controlled manner could be an effective route to alter the physical properties of existing materials potentially unlocking new states of matter, or even discovering new materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Structures of glasses created by multiple kinetic arrests

X-ray scattering has been used to characterize glassy itraconazole (ITZ) prepared by cooling at different rates. Faster cooling produces ITZ glasses with lower (or zero) smectic order with more sinusoidal density modulation, larger molecular spacing, and shorter lateral correlation between the rod-like molecules. We find that each glass is characterized by not one, but two fictive temperatures T f (the temperature at which a chosen order parameter is frozen in the equilibrium liquid). The higher T f is associated with the regularity of smectic layers and lateral packing, while the lower T f with the molecular spacings between and within smectic layers. This indicates that different structural features are frozen on different timescales. The two timescales for ITZ correspond to its two relaxation modes observed by dielectric spectroscopy: the slower δ mode (end-over-end rotation) is associated with the freezing of the regularity of molecular packing and the faster α mode (rotation about the long axis) with the freezing of the spacing between molecules. Finally, our finding suggests a way to selectively control the structural features of glasses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Medium-Range Order, Density Fluctuations, and Activated Relaxation in the Equilibrated Deep Glass Regime

A successful microscopic theory of activated relaxation in metastable supercooled liquids is extended to the equilibrated deep glass regime. Surprisingly, the predicted power-law scaling connections of the dynamic barrier with diverse scalar order parameters (medium-range order correlation length, dimensionless compressibility, shear modulus) remain unchanged up to astronomically long timescales, despite a fundamental crossover of equilibrium thermodynamics and structure near the laboratory kinetic vitrification point. Quantitative tests against experiments on aged to equilibrium glass-forming liquids up to nearly 20 decades in time scale reveal good agreement. This conflicts with the idea of a crossover from super-Arrhenius to literal Arrhenius relaxation around the laboratory glass transition temperature, and supports the robustness of the theoretical idea that ultraslow dynamics is causally related to medium-range structural order. Here, new avenues of experimental and theoretical research in the deep glass regime are suggested.

Amorphous materials↗
DOE OSTI2024

Leveraging Optimal Sparse Sensor Placement to Aggregate a Network of Digital Twins for Nuclear Subsystems

Nuclear power plants (NPPs) require continuous monitoring of various systems, structures, and components to ensure safe and efficient operations. The critical safety testing of new fuel compositions and the analysis of the effects of power transients on core temperatures can be achieved through modeling and simulations. They capture the dynamics of the physical phenomenon associated with failure modes and facilitate the creation of digital twins (DTs). Accurate reconstruction of fields of interest (e.g., temperature, pressure, velocity) from sensor measurements is crucial to establish a two-way communication between physical experiments and models. Sensor placement is highly constrained in most nuclear subsystems due to challenging operating conditions and inherent spatial limitations. This study develops optimized data-driven sensor placements for full-field reconstruction within reactor and steam generator subsystems of NPPs. Optimized constrained sensors reconstruct field of interest within a tri-structural isotropic (TRISO) fuel irradiation experiment, a lumped parameter model of a nuclear fuel test rod and a steam generator. The optimization procedure leverages reduced-order models of flow physics to provide a highly accurate full-field reconstruction of responses of interest, noise-induced uncertainty quantification and physically feasible sensor locations. Accurate sensor-based reconstructions establish a foundation for the digital twinning of subsystems, culminating in a comprehensive DT aggregate of an NPP.

42 ENGINEERING↗
DOE OSTI2023

Neutrino Flavor Model Building and the Origins of Flavor and CP Violation

The neutrino sector offers one of the most sensitive probes of new physics beyond the Standard Model of Particle Physics (SM). The mechanism of neutrino mass generation is still unknown. The observed suppression of neutrino masses hints at a large scale, conceivably of the order of the scale of a rand unified theory (GUT), which is a unique feature of neutrinos that is not shared by the charged fermions. The origin of neutrino masses and mixing is part of the outstanding puzzle of fermion masses and mixings, which is not explained ab initio in the SM. Flavor model building for both quark and lepton sectors is important in order to gain a better understanding of the origin of the structure of mass hierarchy and flavor mixing, which constitute the dominant fraction of the SM parameters. Recent activities in neutrino flavor model building based on non-Abelian discrete flavor symmetries and modular flavor symmetries have been shown to be a promising direction to explore. The emerging models provide a framework that has a significantly reduced number of undetermined parameters in the flavor sector. In addition, such a framework affords a novel origin of CP violation from group theory due to the intimate connection between physical CP transformation and group theoretical properties of non-Abelian discrete groups. Model building based on non-Abelian discrete flavor symmetries and their modular variants enables the particle physics community to interpret the current and anticipated upcoming data from neutrino experiments. Non-Abelian discrete flavor symmetries and their modular variants can result from compactification of a higher-dimensional theory. Pursuit of flavor model building based on such frameworks thus also provides the connection to possible UV completions: in particular, to string theory. We emphasize the importance of constructing models in which the uncertainties of theoretical predictions are smaller than, or at most compatible with, the error bars of measurements in neutrino experiments. While there exist proof-of-principle versions of bottom-up models in which the theoretical uncertainties are under control, it is remarkable that the key ingredients of such constructions were discovered first in top-down model building. We outline how a successful unification of bottom-up and top-down ideas and techniques may guide us towards a new era of precision flavor model building in which future experimental results can give us crucial insights into the UV completion of the SM.

Almumin, Yahya (ORCID:0000000196396772)↗
DOE OSTI2020

Long-Range Lamellar Alignment in Diblock Bottlebrush Copolymers via Controlled Oscillatory Shear

A simple strategy is presented to achieve well-ordered nanostructures in microphase-separated diblock bottlebrush copolymers (dbBB) for potential opportunities in nanotechnology that require large grain sizes and directed orientation. The unique architecture and relaxation processes of dbBBs offer a pathway to enhanced dynamic ordering and reorientation over macroscopic scales. Here, controlled shear is used to align lamellar domains. The high molecular mobility of dbBBs in the melt state, as shown by linear and nonlinear viscoelastic characterization, supports this alignment process. When subjected to large-amplitude oscillatory shear at controlled frequency (ω), strain amplitude (γ), and temperature (T shear ), microphase-separated lamellae transition into highly aligned states as determined by small-angle X-ray scattering (SAXS) and transmission electron microscopy (TEM). High throughput synchrotron SAXS is used to rapidly characterize microphase separation and lamellar alignment across the entire bulk sample. Lamellae align parallel to shear planes with an orientation order parameter (S) approaching S = 0.8 over a large cubic volume (V ~ mm 3 ).

36 MATERIALS SCIENCE↗
DOE OSTI2026

Machine learning surrogates for ion energy–angle distributions in thermal and RF plasma sheaths

Ion energy–angle distributions (IEADs) at material surfaces are a critical input for plasma–material interaction (PMI) studies in fusion devices, yet they are computationally expensive to obtain using particle-in-cell (PIC) simulations. In this work, we develop a machine learning surrogate based on a deep deconvolutional neural network (DDeCNN) trained on large databases generated with the hPIC2 code. The surrogate is capable of reconstructing IEADs from sheath parameters for both thermal and radio-frequency (RF) plasmas, including cases with multiple ion species. Across thousands of test cases, the model achieves high accuracy, with over 97 % of predictions classified as good or average based on standard error metrics (MAE, MSE, L2). Even in the more challenging RF and multi-species regimes, the surrogate reliably captures the multi-peak structure of PIC results. Once trained, the surrogate produces IEADs in milliseconds on a common workstation, yielding speedups of six to seven orders of magnitude compared with running a full PIC simulation. This computational gain enables dense parameter scans and direct coupling of IEAD predictions with PMI and erosion models on whole-device scales in fusion-relevant conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Role of CeNiSi 2 and BaNiSn 3 Structure Types in the Emergent Magnetism of the Homologous Series Ln n +1 M n X 3 n +1 :Ce 4 Fe 3 Ge 10

The synthesis and characterization of Ce 4 Fe 3 Ge 10 , n =3 member of the homologous series Ln n+1 M n X 3n+1 (Ln = lanthanides, M = transition metal, X = tetrel), is reported. The structure can be modelled with the Cmcm space group adopting the Eu 2 Ni 2-x Sn 5 structure type, with lattice parameters of a = 4.3323 (15) Å, b = 35.507 (9) Å, and c = 4.3069 (12) Å. Members of the series for n > 2 consist of stacking of ordered (CeNiSi 2 type) and disordered (BaNiSn 3 / AuCu 3 type) subunits with the acting as a “spacer” between CeNiSi 2 subunits. Although neither CeFeGe 3 nor CeFe 0.63 Ge 2 order magnetically down to 2 K, Ce 4 Fe 3 Ge 10 is an antiferromagnet below 3.6 K. To rationalize the emergent magnetism: (i) we established the Kondo and RKKY interaction dominant regions for the Ce analogues adopting the BaNiSn 3 and CeNiSi 2 by creating an electronic landscape for each, (ii) mapped the strained subunits, due to stacking, within the series. Here, we established the CeFeGe 3 subunit within Ce 4 Fe 3 Ge 10 contracts and is located within the Kondo-interaction dominant region, while the CeFe 0.63 Ge 2 subunit expands and is in the RKKY-interaction dominant region.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electrostatic Interactions Control the Nanostructure of Conjugated Polyelectrolyte–Polymeric Ionic Liquid Blends

Polyelectrolyte complexation offers unique opportunities to compatibilize polymers with very different backbone chemistries and to control the morphology of the resulting blend via electrostatic manipulation. In this study, we demonstrate the ability to formulate homogeneous complexes of a conjugated polyelectrolyte with a polymeric ionic liquid, utilizing the electrostatic attraction among their oppositely charged side chains. Variation of electrostatic parameters, such as counterion concentration or polymer charge fraction, tunes the morphology of these polymer complexes from homogeneously disordered blend to weakly structured microemulsion where the local ordering arises from backbone-immiscibility-induced microphase segregation. Our experimental observations are in qualitative agreement with both field-theoretic simulation and random-phase approximation calculations. Simulated morphology snapshots suggest and experimental evidence also indicates that the microphase-segregated complex likely takes on a cocontinuous microemulsion structure. Our findings show that ionic interactions are an effective pathway to compatibilize polymers at macroscopic length scales while achieving controlled nanostructures in these ionic blends. Such systems have great potential for engineering the nanostructure of polymers to tailor applications such as nanofiltration, catalysis, and energy storage, where local ordering can enhance the physical properties of an otherwise macroscopically homogeneous structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Low-energy magneto-optics of Tb 2 Ti 2 O 7 in a [111] magnetic field

The pyrochlore magnet Tb 2 Ti 2 O 7 shows a lack of magnetic order to low temperatures and is considered to be a quantum spin liquid candidate. Here we perform time-domain THz spectroscopy on high-quality Tb 2 Ti 2 O 7 crystals and study the low-energy excitations as a function of [111] magnetic field with high energy resolution. The low-energy crystal-field excitations change their energies anomalously under magnetic field. Despite several sharp field-dependent changes, we show that the material's spectrum can be described not by phase transitions but by field-dependent hybridization between the low-energy crystal-field levels. We highlight the strong coupling between spin and lattice degrees of freedom in Tb 2 Ti 2 O 7 as evidenced by the magnetic-field tunable crystal-field environment. Calculations based on single ion physics with field-induced symmetry reduction of the crystal-field environment can reproduce our data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Tunable magnetic excitations in the honeycomb antiferromagnet (Co,Ni)⁢TiO3

The solid solution of the honeycomb antiferromagnet (AFM) Co0.5⁢Ni0.5⁢TiO3 (CNTO) was synthesized by mixing a 1:1 molar ratio of CoTiO3 (CTO) and NiTiO3 (NTO). Powder neutron scattering was used to determine the structure and magnetic spectrum, where the nuclear and magnetic structures resemble those of the end members. The Néel temperature (T𝑁 = 27 ± 1 K), the ordered magnetic moment (M = 2.29 ± 0.03 𝜇𝐵 per magnetic ion), and lattice parameters are intermediate between those of the two. From inelastic neutron scattering, it is observed that the magnon density of states (MDOS) extends up to 13 meV, and the interaction can be described by an XXZ-type magnetic Hamiltonian. Above 15 meV, spin-orbit excitons (SOEs) are observed similarly to those in CTO, but with modified spin-orbit crystal-field splitting because of the substitution of Ni at Co sites, and the disorder induced by the Ni substitution modifies the spin-orbit crystal field. Thus, the magnetic dynamics of the CNTO cannot be described as a simple average of the two parent compounds.

Rathnayaka, Srimal [University of Virginia, Charlo↗
DOE OSTI2025

Dynamics and Formation of Antiferromagnetic Textures in MnBi 2 Te 4 Single Crystal

We report coherent X-ray imaging of antiferromagnetic (AFM) domains and domain walls in MnBi 2 Te 4 , an intrinsic AFM topological insulator. This technique enables direct visualization of domain morphology without reconstruction algorithms, allowing us to resolve antiphase domain walls as distinct dark lines arising from the A-type AFM structure. The wall width is determined to be 550(30) nm, in good agreement with earlier magnetic force microscopy results. The temperature dependence of the AFM order parameter extracted from our images closely follows previous neutron scattering data. Remarkably, however, we find a pronounced hysteresis in the evolution of domains and domain walls: upon cooling, dynamic reorganizations occur within a narrow ∼1 K interval below 𝑇 𝑁 , whereas upon warming, the domain configuration remains largely unchanged until AFM order disappears. These findings reveal a complex energy landscape in MnBi 2 Te 4 , governed by the interplay of exchange, anisotropy, and domain-wall energies, and underscore the critical role of AFM domain-wall dynamics in shaping its physical properties. These sharply defined and hysteretically evolving walls may provide a controllable AFM texture in MnBi 2 Te 4 , hinting at potential use in low-power spintronic devices based on domain-wall dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Valence band electronic structure of the van der Waals ferromagnetic insulators: VI 3 and CrI 3

Ferromagnetic van der Waals (vdW) insulators are of great scientific interest for their promising applications in spintronics. It has been indicated that in the two materials within this class, CrI 3 and VI 3 , the magnetic ground state, the band gap, and the Fermi level could be manipulated by varying the layer thickness, strain or doping. To understand how these factors impact the properties, a detailed understanding of the electronic structure would be required. However, the experimental studies of the electronic structure of these materials are still very sparse. Here, we present the detailed electronic structure of CrI 3 and VI 3 measured by angle-resolved photoemission spectroscopy (ARPES). Our results show a band-gap of the order of 1 eV, sharply contrasting some theoretical predictions such as Dirac half-metallicity and metallic phases, indicating that the intra-atomic interaction parameter (U) and spin-orbit coupling (SOC) were not properly accounted for in the calculations. We also find significant differences in the electronic properties of these two materials, in spite of similarities in their crystal structure. In CrI 3 , the valence band maximum is dominated by the I 5p, whereas in VI 3 it is dominated by the V 3d derived states. Our results represent valuable input for further improvements in the theoretical modeling of these systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Parameter Sensitivity Analysis of the SparTen High Performance Sparse Tensor Decomposition Software (Extended Analysis)

Tensor decomposition models play an increasingly important role in modern data science applications. One problem of particular interest is fitting a low-rank Canonical Polyadic (CP) tensor decomposition model when the tensor has sparse structure and the tensor elements are nonnegative count data. SparTen is a high-performance C++ library which computes a low-rank decomposition using different solvers: a first-order quasi-Newton or a second-order damped Newton method, along with the appropriate choice of runtime parameters. Since default parameters in SparTen are tuned to experimental results in prior published work on a single real-world dataset conducted using MATLAB implementations of these methods, it remains unclear if the parameter defaults in SparTen are appropriate for general tensor data. Furthermore, it is unknown how sensitive algorithm convergence is to changes in the input parameter values. This report addresses these unresolved issues with large-scale experimentation on three benchmark tensor data sets. Experiments were conducted on several different CPU architectures and replicated with many initial states to establish generalized profiles of algorithm convergence behavior.

97 MATHEMATICS AND COMPUTING↗