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Results for “Inverse connectivity”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water

Despite extensive studies of supercooled water, it remains challenging to understand its peculiar dynamic anomalous properties. In this work, we integrated full atomistic simulations of supercooled water over the temperature range of room temperature to 200 K using a quantum-mechanics-based polarizable force field with the dressed dynamics method that couples fast collision events and slow reorganization dynamics of hydrogen-bond networks. Our analysis unveils the salient multiscale features in the transient relaxation dynamics of supercooled water. A classical Langevin behavior dominates at fast timescales, while long-time relaxations unveil two different activation barriers in two temperature regions: below and above 230 K. The modulation of the entropy spectrum by temperature is elucidated in terms of a three-state model underlined by the complexity of the water dynamics associated with a topological transition of a strong hydrogen-bond network. This state-dependent network topology is quantitatively characterized by power-law exponents of inverse network connectivity from 200 to 298 K. Finally, this work provides valuable guidance for further studies on the transient relaxation dynamics of supercooled water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Shell-model calculations for two-neutron transfer near the $N=20$ island of inversion

We describe connections between shell-model calculation results and predictions for two-nucleon transfer reactions. Measurements of the 30 Mg(t,p) 32 Mg reaction were used to identify a low-lying shape-coexisting 0 + state in 32 Mg. Interpretations of those early, limited data were based on simple empirical models. The cross sections for two-nucleon transfer are, however, extremely sensitive to the details of the nuclear-structure. Motivated by the possibility of new high-resolution two-nucleon transfer measurements around the N = 20 Island of Inversion, we have performed shell-model calculations wave functions for states in the nuclei 30,32 Mg using the SDPF-M and SDPF-MU interactions, and from those calculations obtain the two-nucleon transfer amplitudes that we use to predict cross sections for the 28,30 Mg(t,p) 30,32 Mg reactions. The combined results show how the nuclear structure properties influence experimental observables for the (t,p) reaction. We compare our results with the existing data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

The X-ray emission of cerium oxide

Using a combination of spectral simulation with FEFF and experimental data for metallic Ce, it has been possible to extract the Cerium Oxide-only M 4,5 X-ray Emission Spectrum (XES) from an experimental result, which had been produced utilizing a combined CeOxide/Ce sample. In this paper, it is shown that the XES emission for CeOxide-only is significantly different for the M 4 and M 5 edges, with the M 4 XES consistent with normal XES and the M 5 XES exhibiting a continued enhancement associated with a threshold effect, connected to Resonant Inverse Photoelectron Spectroscopy (RIPES).

36 MATERIALS SCIENCE↗
DOE OSTI2022

Extension of the flux fit method for estimating power deposition profiles

The flux fit method is used to self-consistently estimate the power deposition profile and heat transport profiles from temperature measurements originating from perturbative experiments with a modulated source. Furthermore, this letter improves on this method by addressing the limitations and assumptions. The most crucial improvement is the additional freedom in the source deposition profile. Allowing for a variable central deposition location and height and including a skewness parameter produces deposition profiles more consistent with the measurement data, but still wider than equilibrium ray tracing in two different DIII-D discharges. Moreover, we show that the quality of the estimated deposition profile is key to the accuracy of diffusivity and connectivity estimates, but inversely, the estimated transport parameters hardly affect the quality of the power deposition estimate. Using this method, we show that the power deposition profile estimate is broadened with respect to ray-tracing by about 1.7-1.8 times in two DIII-D discharges.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Experimental study on the role of the target electron temperature as a key parameter linking recycling to plasma performance in JET-ILW*

Changes in global and edge plasma parameters (H98(y,2), dimensionless collisionality ν*, core density peaking, separatrix density ne,sep) with variations in the D2 fueling rate and divertor configuration are unified into a single trend when mapped to $\langle$Te,ot$\rangle$, the spatially averaged spectroscopically derived outer target electron temperature. Dedicated JET with the ITER-like wall (JET-ILW) experiments in combination with an extended JET-ILW database of unseeded low-triangularity H-mode plasmas spanning a wide range of D2 fueling rates, Ip, Bt and heating power have demonstrated the importance of $\langle$Te,ot$\rangle$ as a key physics parameter linking the recycling particle source and detachment with plasma performance. The remarkably robust H98(y,2) trend with $\langle$Te,ot$\rangle$ is connected to a strong inverse correlation between $\langle$Te,ot$\rangle$, ne,sep and ν*, thus directly linking changes in the divertor recycling moderated by $\langle$Te,ot$\rangle$ with the previously established relationship between ν*, core density peaking and core pressure resulting in a degradation in core plasma performance with decreasing $\langle$Te,ot$\rangle$ (increasing ν*). Additionally, a strong inverse correlation between the separatrix to pedestal density ratio, ne,sep/ne,ped, and $\langle$Te,ot$\rangle$ is also established, with the rise in ne,sep/ne,ped saturating at $\langle$Te,ot$\rangle$ > 10 eV. A strong reduction in H98(y,2) is observed as $\langle$Te,ot$\rangle$ is driven from 30 to 10 eV via additional D2 gas fueling, while the divertor remains attached. Consequently, the pronounced performance degradation in attached divertor conditions has implications for impurity seeding radiative divertor scenarios, in which H98(y,2) is already low (~0.7) before impurities are injected into the plasma since moderate gas fueling rates are required to promote high divertor neutral pressure. A favorable pedestal pressure, pe,ped, dependence on Ip has also been observed, with an overall increase in pe,ped at Ip = 3.4 MA as $\langle$Te,ot$\rangle$ is driven down from attached to high-recycling divertor conditions. In contrast, pe,ped is reduced with decreasing $\langle$Te,ot$\rangle$ in the lower Ip branches. Further work is needed to (i) clarify the potential role of edge opacity on the observed favorable pedestal pressure Ip scaling; as well as to (ii) project the global and edge plasma performance trends with $\langle$Te,ot$\rangle$ to reactor-scale devices to improve predictive capability of the coupling between recycling and confined plasma fueling in what are foreseen to be more opaque edge plasma conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Significance of the structural configuration of B2 disorder in Co and Ti based Heusler alloys

We investigate here structural (at local and global levels) and transport properties for 𝑋 2 ⁢MnAl (𝑋= Co and Ti). Additionally, the magnetic properties were also studied for Ti 2 ⁢MnAl. Our x-ray diffraction results show that both the compounds stabilize in B2 disordered phase with cubic structure of 𝑃⁢𝑚⁢$\overline{3}$⁢𝑚 space group. Further, the structural configuration of the above disordered phase for both the compounds was identified using combined studies of x-ray absorption spectroscopy and multiple scattering calculations at the transition metal 𝐾 edges. Upon such identification, in the case of Co 2 ⁢Mn 1−𝑦⁢ Cr 𝑦 ⁢Al (𝑦= 0, 0.05, 0.1, 0.2) with change in 𝑦, we are able to establish a better connection quantitatively between the inverse of Mn-Co bonds and peak in the temperature-dependent resistivity. This highlights the crucial importance of a detailed understanding of the nature of B2 disorder. In the case of 𝑦=0, in the temperature range of study, the resistivity is driven by the functional form associated with (a) three-dimensional enhanced electron-electron Coulomb interaction scattering mechanism and (b) an unconventional one-magnon process. For Ti 2 ⁢MnAl, the transport shows metallic glasslike behavior at high temperature, while at low temperature it follows both the Cote-Meisel's model and quantum correction model. In this compound, the magnetic studies suggest the formation of superparamagnetic clusters in the paramagnetic matrix at low temperatures. Our density functional theory results are in line with the transport and magnetic properties. In literature, the spin polarization percentage (𝑃) for 𝑋= Co in B2 disordered phase is 76%. However, the present results emphasize the fact that in B2 disordered phase, the value of 𝑃 can range from 90% to 71% depending on the structural configuration introduced by swapping of the atomic positions of Mn and Al. For the compound under study, the value of percentage spin polarization obtained ranges between 82% to 85%. In addition, we also identify the origin of the difference in the shape of the Mn 3⁢𝑑 density of states for both the alloys. In conclusion, our results for 𝑋= Co alloy highlights the importance of identifying the specific structural configuration associated with a particular disorder category especially in the estimation of 𝑇 𝑐 and 𝑃 and for 𝑋= Ti, the physical properties can be tuned by varying the position of 𝐸 𝐹 and thereby its utilization in device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Rapid Patterning and Advanced Device Structures for Low Cost Manufacturable Crystalline Si IBC Cells

Recent record efficiency Si cells have had an interdigitated back contact (IBC) design where both positive and negative contacts are fabricated on the back side of the Si wafer. Many industry groups have investigated IBC cells but used photolithography to pattern the rear contacts although it is considered impractical for low cost, high volume manufacturing. Alternative patterning methods using lasers and mechanical masking have been utilized in fabrication of patterned regions in IBC Si solar cells to replace photolithography. Another exciting advance in Si solar cell technology has been replacing the high temperature diffusion of doped regions inside the crystalline Si wafer with low temperature deposition of very thin layers of doped amorphous hydrogenated Si (a-Si:H) on the Si wafer. This is called a Si heterojunction (HJ) device. The a-Si:H provides excellent passivation of surface defects and has produced the highest open circuit voltages (VOC) of any Si solar cell device structure. The Institute of Energy Conversion (IEC) demonstrated the first IBC-HJ solar cell combining these two strategies in 2007 and has fabricated IBC-HJ cells with 20% efficiency using three photolithography steps. Despite the demonstrated efficiency potential of this device by industry groups (>26%) there is no commercial production because of the challenges of patterning and processing the structure in an industrial environment. Our work sought to address that challenge. The objective of this 3 year project was to develop the processing for the IBC-HJ Si solar cell using lasers for patterning and contact formation instead of photolithography. Laser patterning enables rapid, contactless manufacturing of patterned regions. We intensively studied laser fired contacts, laser patterning of the a-Si multi-layer stacks and metal layers and the use of plasma shadow masks. After an exhaustive focus in the first year on the laser fired emitter (LFE) and contact (LFC), we were unable to achieve VOC greater than 660 mV, compared to the 720 mV required to meet our milestones. We discovered that an additional issue with our original IBC structure was the presence of an inversion layer at the back surface connecting the p and n regions which reduced the VOC and fill factor (FF). We developed innovative methods for characterizing the inversion layer. These two limitations in the original design lead to development of a new IBC-HJ process sequence and device structure which we called Plasma Masked Laser Processed (PMLP). It retained the original high efficiency features including manufacturability. The LFC was replaced with a standard n-type a-Si HJ contact. The inversion layer was eliminated by replacing the previous p-type stack in the gap with an n-type or SiN stack. The PMLP used laser ablation of a multi-layer a-Si stack followed by chemical etching to open the n-contact. It required deposition of a patterned stack through a mask in the plasma deposition chamber. This turned out to be a source of significant problems due to inevitable unwanted deposition ‘leakage’ under the mask. This formed a blocking contact on the emitter which significantly reduced Voc and FF. Several iterations in PMLP device structure and chemical etching steps resulted in a large improvements, e.g. the efficiency increasing from 3 to 15% and Voc from 450 to 660 mV but they were unable to completely eliminate it. The best IBC-HJ device we fabricated had only 15% efficiency. For perspective, our standard FHJ devices had 20% efficiency.

14 SOLAR ENERGY↗
DOE OSTI2026

Intertwined Polar, Chiral, and Ferro-Rotational Orders in a Homo-Ferro-Rotational Insulator

Intertwined orders refer to strongly coupled and mutually dependent orders that coexist in correlated electron systems, often underpinning key physical properties of the host materials. Among them, polar, chiral, and ferro-rotational orders have been theoretically known to form a closed set of intertwined orders. However, experimental investigation into their mutual coupling and physical consequences has remained elusive. In this work, we employ the polar-chiral insulator Ni 3 ⁢TeO 6 as a platform and utilize a multimodal optical approach to directly probe and reveal the intertwining among polarity, chirality, and ferro-rotational order. We demonstrate how their coupling governs the formation of domains and dictates the nature of domain walls. Within the domains, we identify spatial inversion symmetry as the operation connecting two domain states of opposite polarity and chirality, with a homo-ferro-rotational state serving as the prerequisite for these interlocked configurations. At the domain walls, we observe a pronounced enhancement of in-plane polarization accompanied by a suppression of chirality. By combining with Ginzburg-Landau theory within the framework of a preexisting homo-ferro-rotational background, we uncover the emergence of mixed Néel- and Bloch-type domain walls. Our findings highlight the critical role of intertwined orders in defining domain and domain-wall characteristics and open pathways for domain switching and domain-wall control via intertwined order parameters.

Zhang, Weizhe [University of Michigan, Ann Arbor, ↗
DOE OSTI2020

The Sensitivity of Joint Inversions of Seismic and Geodynamic Data to Mantle Viscosity

Seismic tomography has revealed the existence of large-scale velocity heterogeneities in the mantle. The interpretation of seismic velocity anomalies in terms of temperature and chemical composition is nonunique. We use geodynamic observations including gravity, plate motions, dynamic topography, and excess ellipticity of the core-mantle boundary combined with seismic observations to investigate the thermo-chemical structure of the mantle through joint inversions. An outstanding issue, however, is the physical connection between mantle density anomalies and the surface geodynamic observations, which requires knowledge of the mantle viscosity structure. Here we perform joint inversions assuming different viscosity profiles and examine the dependence of the results on the viscosity. We first assume that mantle heterogeneity is due to thermal variations, which places a constraint on the relation between seismic velocity and density, and we subsequently relax the constraint to allow for potential nonthermal effects. In all of our joint inversions, a nonthermal origin of density anomalies is required to explain the geodynamic data, though the amount varies with the assumed viscosity structure. A common observation is a high-density chemical signal in the center of the large low-shear-velocity provinces at the base of the mantle resulting in a near neutral or slightly dense overall buoyancy there. Using the derived density models and their corresponding viscosity profiles, we also calculate instantaneous mantle flow fields. The predicted flow fields derived from joint inversions are generally similar but are quite different from flow fields using density models derived from a posteriori scaling of pure seismic tomography models.

58 GEOSCIENCES↗
DOE OSTI2021

A unified theory of zonal flow shears and density corrugations in drift wave turbulence

A unified theory of zonal flow shears and density corrugations in drift wave turbulence is presented. Polarization and density advection beat excitation are studied in combination with modulational response. Noise is driven by two-time flux correlation. While the effective zonal flow eddy viscosity can go negative, the zonal diffusivity is positive definite. There is no inverse cascade of density corrugation. The connection between avalanches and corrugations is discussed. Here, the zonal cross-correlation is identified and calculated. Conditions for alignment of zonal shears and corrugation gradients are determined, and the implications for staircase structure are discussed. We show that the synergy of beat noise and modulational effects is stronger than either alone. Strong zonal flows can be excited well below the modulational instability threshold. In the context of L–H transition, zonal noise quenches turbulence overshoot by eliminating the threshold for zonal flow excitation. The power threshold for L–H transition is lowered.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Ab initio multishell valence-space Hamiltonians and the island of inversion

In the shell-model framework, valence-space Hamiltonians connecting multiple major-oscillator shells are of key interest for investigating the physics of neutron-rich nuclei, which have been the subject of intense experimental activity for decades. Here we present an extension of the ab initio valence-space in-medium similarity renormalization group, which allows the derivation of such Hamiltonians nonperturbatively. Starting from initial two- and three-nucleon forces from chiral effective field theory, we then calculate properties of nuclei in the important island-of-inversion region above oxygen, so far unexplored with ab initio methods. In this work, our results in the neon and magnesium isotopes indicate the importance of neutron excitation from the $\textit{sd}$ to $\textit{pf}$ shells and ground states dominated by intruder configurations around $\textit{N}$ = 20, consistent with the conclusions from phenomenological studies. We also benchmark the excitation spectrum of 16 O with coupled-cluster theory, finding generally good agreement, and discuss implications for ground-state energies and charge radii in oxygen and calcium isotopes. Finally we outline the proper procedure for treating the longstanding issue of center-of-mass contamination, and show that with a particular choice of valence space, these spurious states can be removed successfully.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

$\mathrm{IH}$-$\mathrm{GAN}$: A conditional generative model for implicit surface-based inverse design of cellular structures

Variable-density cellular structures can overcome connectivity and manufacturability issues of topologically optimized structures, particularly those represented as discrete density maps. However, the optimization of such cellular structures is challenging due to the multiscale design problem. Past work addressing this problem generally either only optimizes the volume fraction of single-type unit cells but ignoring the effects of unit cell geometry on properties, or considers the geometry–property relation but builds this relation via heuristics. In contrast, we propose a simple yet more principled way to accurately model the property to geometry mapping using a conditional deep generative model, named Inverse Homogenization Generative Adversarial Network (IH-GAN). It learns the conditional distribution of unit cell geometries given properties and can realize the one-to-many mapping from properties to geometries. Here we further reduce the complexity of IH-GAN by using the implicit function parameterization to represent unit cell geometries. Results show that our method can 1) generate various unit cells that satisfy given material properties with high accuracy (R 2 -scores between target properties and properties of generated unit cells >98%) and 2) improve the optimized structural performance over the conventional variable-density single-type structure. In the minimum compliance example, our IH-GAN generated structure achieves a 79.7% reduction in concentrated stress and an extra 3.03% reduction in displacement. In the target deformation examples, our IH-GAN generated structure reduces the target matching error by 86.4% and 79.6% for two test cases, respectively. We also demonstrated that the connectivity issue for multi-type unit cells can be solved by transition layer blending.

42 ENGINEERING↗
DOE OSTI2024

Medium-Range Structural Order as the Driver of Activated Dynamics and Complexity Reduction in Glass-Forming Liquids

Here, we analyze in depth the Elastically Collective Nonlinear Langevin Equation theory of activated dynamics in metastable liquids to establish that the predicted inter-relationships between the alpha relaxation time, local cage and collective elastic barriers, dynamic localization length, and shear modulus are causally related within the theory to the medium range order (MRO) static correlation length. The latter grows exponentially with density for metastable hard sphere fluids and as a nonuniversal inverse power law with temperature for supercooled liquids under isobaric conditions. The physical origin of predicted connections between the alpha time and other metrics of cage order and the thermodynamic inverse dimensionless compressibility is fully established. It is discovered that although kinetic constraints from the real space first coordination shell are important for the alpha time, they are of secondary importance compared to the consequences of the more universal MRO correlations in both the modestly and deeply metastable regimes. This understanding sheds new light on the theoretical basis for, and prior successes of, the predictive mapping of chemically complex thermal liquids to effective hard sphere fluids based on matching their dimensionless compressibilities, a scheme we call “complexity reduction”. In essence, the latter is equivalent to the physical requirement that the thermal liquid MRO correlation equals that of its effective hard sphere analog. The mapping alone is shown to provide a remarkable level of quantitative predictive power for the glass transition temperature T g of 21 molecular and polymer liquids. Predictions for the chemically specific absolute magnitude and growth with cooling of the MRO correlation length are obtained and lie in the window of 2–6 nm at T g . Dynamic heterogeneity, elastic facilitation, and beyond pair structure issues are briefly discussed. Future opportunities to theoretically analyze the equilibrated deep glass regime are outlined.

cancer↗
DOE OSTI2025

Optical Activity of Chiral Excitons

Recent activity in the area of chiroptical phenomena has been focused on the connection between structural asymmetry, electron spin configuration and light/matter interactions in chiral semiconductors. In these systems, spin‐splitting phenomena emerge due to inversion symmetry breaking and the presence of extended electronic states, yet the connection to chiroptical phenomena is lacking. Here, in this study, we develop an analytical effective mass model of chiral excitons, parameterized by density functional theory. The model accounts for parity mixing of the band edge Bloch functions resulting from polar distortions, resulting in allowed magnetic dipole transitions. Through the study of a prototypical chiral 2D hybrid perovskite semiconductor, we show that circular dichroism of the chiral exciton and its interband continuum emerges from spin‐splitting via cross‐coupling of Rashba‐like and chiral/helical spin‐texture components. To demonstrate the generality of our approach, and as a counterpoint, we apply our model to describe chiroptical properties of three‐dimensionally confined excitons in perovskite nanocrystals that occur without chiral lattice distortions.

14 SOLAR ENERGY↗
DOE OSTI2024

Scientific machine learning for closure models in multiscale problems: A review

Here, closure problems are omnipresent when simulating multiscale systems, where some quantities and processes cannot be fully prescribed despite their effects on the simulation's accuracy. Recently, scientific machine learning approaches have been proposed as a way to tackle the closure problem, combining traditional (physics-based) modeling with data-driven (machine-learned) techniques, typically through enriching differential equations with neural networks. This paper reviews the different reduced model forms, distinguished by the degree to which they include known physics, and the different objectives of a priori and a posteriori learning. The importance of adhering to physical laws (such as symmetries and conservation laws) in choosing the reduced model form and choosing the learning method is discussed. The effect of spatial and temporal discretization and recent trends toward discretization-invariant models are reviewed. In addition, we make the connections between closure problems and several other research disciplines: inverse problems, Mori-Zwanzig theory, and multi-fidelity methods. In conclusion, much progress has been made with scientific machine learning approaches for solving closure problems, but many challenges remain. In particular, the generalizability and interpretability of learned models is a major issue that needs to be addressed further.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Scaling quantum approximate optimization on near-term hardware

The quantum approximate optimization algorithm (QAOA) is an approach for near-term quantum computers to potentially demonstrate computational advantage in solving combinatorial optimization problems. However, the viability of the QAOA depends on how its performance and resource requirements scale with problem size and complexity for realistic hardware implementations. Here, we quantify scaling of the expected resource requirements by synthesizing optimized circuits for hardware architectures with varying levels of connectivity. Assuming noisy gate operations, we estimate the number of measurements needed to sample the output of the idealized QAOA circuit with high probability. We show the number of measurements, and hence total time to solution, grows exponentially in problem size and problem graph degree as well as depth of the QAOA ansatz, gate infidelities, and inverse hardware graph degree. These problems may be alleviated by increasing hardware connectivity or by recently proposed modifications to the QAOA that achieve higher performance with fewer circuit layers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Mechanistic insights into superionic thioarsenate argyrodite solid electrolytes via machine learning interatomic potentials

The lithium argyrodite sulfide solid electrolyte Li 6 PS 5 Cl has attracted considerable interest for all-solid-state batteries owing to its high ionic conductivity, which can be further enhanced through ionic substitution. Although a variety of substitutions have been investigated, thioarsenate argyrodites remain comparatively underexplored. Here, we systematically investigate the phase stability and Li-ion conduction mechanisms in superionic Br-incorporated thioarsenate argyrodites using first-principles calculations and molecular dynamics simulations based on machine learning interatomic potentials (MLIPs). Systematic variation of S/Br site inversion reveals that an optimal degree of anion disorder significantly enhances inter-cage connectivity and facilitates long-range Li-ion diffusion. Configurational entropy serves as an effective quantitative descriptor of anion disorder, exhibiting a strong correlation with ionic conductivity. While greater anion disorder induced by site inversion and higher Br content enhances ionic conductivity up to 50 mS cm −1 , it simultaneously reduces structural stability. This trade-off results in an optimal window in which a moderate level of disorder yields conductivities exceeding 20 mS cm −1 while maintaining synthetic feasibility. In conclusion, this work highlights the reliability and efficiency of MLIPs for elucidating ion-transport mechanisms and accelerating the design of novel superionic argyrodites.

Jang, Myeongcho [Korea Institute of Science and Te↗