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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

In situ deformation of antigorite-olivine two-phase mixtures: Implications for dynamics and seismic anisotropy in the mantle wedge

Water released from hydrous minerals in subducting slabs reacts with the overlying plate, resulting in widespread serpentinization in the mantle wedge. Deformation of serpentinized peridotites has been invoked to explain forearc seismic anisotropy, yet studies of the mechanical properties and deformation behaviors of serpentine-bearing multiphase aggregates remain limited. Here we deformed olivine-antigorite mixtures containing 70, 50, and 20 vol.% of antigorite at 2.5 – 7.6 GPa, 673 K and strain rates of ∼10 –5 –10 –4 s –1 . Elasto-viscoplastic self-consistent simulations, constrained by synchrotron X-ray diffraction (XRD) data, were used to estimate lattice strain, stress–strain partitioning, crystallographic preferred orientations (CPO) development, and aggregate strength. Selected run products were also analyzed by electron backscatter diffraction for comparison with the CPO results obtained from XRD experiments. We found olivine transitions from A- or B-type to C-type when antigorite fraction drops to 20 vol.%, coinciding with a microstructural change from interconnected weak layers to a load-bearing framework (LBF). An additional run on a sample Atg50/Ol50 with preexisting microstructures suggested the formation of LBF was promoted by these microstructures, although the preexisting antigorite CPO has been overprinted at 20.8 % strain and could be erased completely by subsequent deformation in nature. Estimated viscosity of the two-phase mixtures suggests that low-degree serpentinization (≤20 %) in the mantle wedge may increase the strength of olivine-rich peridotite and hinder slab-mantle decoupling, whereas high-degree serpentinization (≥50–70 %) weakens the peridotite and favors decoupling if sufficient viscosity contrast (>10) develops. Seismic anisotropy shows a nonlinear dependence on antigorite fraction: antigorite CPO governs the anisotropy of the mixtures with ≥50 vol.% antigorite, whereas olivine CPO dominates at low fractions (∼20 vol.%). The presence of pre-existing microstructures reduces seismic anisotropy of the deformed mixtures, however the persistence of pre-existing CPO in actively subducting slabs remains uncertain, making their significance over geological timescales questionable.

Crystallographic preferred orientation↗
DOE OSTI2022

Method to account for natural fracture induced elastic anisotropy in geomechanical characterization of shale gas reservoirs

Shale has been usually recognized as a transverse isotropic (TI) medium in conventional geomechanical log interpretation due to its laminated nature. However, when natural fractures exist in the shale rock, additional elastic anisotropy is introduced, converting laminated Shale to an orthorhombic (OB) medium. Previous studies illustrate that neglecting the natural fracture induced anisotropy in shale geomechanical log interpretation could lead to inaccurate evaluations of elastic moduli and in-situ stresses. In this paper, a new method is developed to account for the natural fracture induced anisotropy in geomechanical log interpretation based upon the TI acoustic model developed by the author and a characterization technique of elastic wave anisotropy (Sayers, 1991). The new OB model incorporates the four acoustic log data inputs and five modeling constraints in a nonlinear optimization algorithm to solve for the nine independent stiffness coefficients of an OB rock, and further to solve for the geomechanical properties and in-situ stress profiles in an OB formation. The new method was validated with a Marcellus Gas Shale field case. Both the new OB model and the conventional TI model were applied to interpret the minimum horizontal stress profile for the same formation. By comparing the results, the OB model is more robust than the TI from two aspects. First, the average stress magnitude predicted by the OB model is closer to the one measured by the Diagnostic Fracture Injection Test (DFIT). Second, the OB model predicts a more obvious stress barrier between the lower Marcellus and upper Onondaga Limestone than the TI model does. Finally, the predicted stress barrier is consistent with the observation of the microseismic events of a horizontal well drilled and completed nearby, which reveals that no hydraulic fracture propagates downward through the bottom boundary of Marcellus Shale into the underlying Onondaga Limestone.

03 NATURAL GAS↗
DOE OSTI2024

Impact of anisotropy on TRISO fuel performance

Manufacturing of tristructural isotropic (TRISO) particles involves the deposition of pyrolytic carbon (PyC) and silicon carbide (SiC) layers using the fluidized bed chemical vapor deposition (CVD) process. The CVD process is known to generate polycrystalline layers with crystallographic textures, which imparts anisotropic thermophysical properties to the layers. Past studies have shown the risk for particle failure increases with an increase in anisotropy. The limit beyond which the anisotropy of PyC layers becomes unacceptable due to failure risk has been identified as a high-priority knowledge gap. This work presents a first systematic study on the effects of anisotropic thermal and mechanical properties on TRISO fuel performance. This computational study, performed using the fuel performance code BISON, investigates how the anisotropy in elasticity and thermal properties affect the stresses, temperature, and failure of a TRISO particle. The influence of other factors, such as operating temperature and particle geometry on the anisotropy effects, also has been analyzed. The studies utilize the recently published anisotropic elasticity and thermal behavior models for TRISO PyC and SiC layers implemented using tensors with full anisotropic capability. The spherical TRISO particles with anisotropic properties were found to have greater maximum tensile stress and significantly higher failure probability than the spherical particles with isotropic properties. In conclusion, the fuel performance predicted using these recently developed models was found to be comparable with the performance obtained using the historical models.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Lattice modeling of excavation damage in argillaceous clay formations: Influence of deformation and strength anisotropy

This paper presents modeling of mechanical anisotropy in argillaceous rocks using an irregular lattice modeling approach, namely the rigid-body-spring network. To represent the mechanical anisotropy, new schemes are implemented in the modeling framework. The directionality of elastic deformation is resolved by modifying the element formulation with anisotropic elastic properties. The anisotropy of strength and failure characteristics is facilitated by adopting orientation-dependent failure criteria into the failure model. The verification of the improved modeling procedures is performed against theoretical model predictions for unconfined compression tests with various bedding orientations. Furthermore, excavation damage and fracturing processes in rock formations are simulated for different geomechanical configurations, such as rock anisotropy and tectonic heterogeneity. The simulated excavation damage characteristics are realistic and comparable with the actual field observation at a tunnel located in an argillaceous clay formation. The simulation results provide insights into the excavation damage zone phenomena with an explicit representation of fracturing processes.

58 GEOSCIENCES↗
DOE OSTI2023

Tuning In-Plane Magnetic Anisotropy and Interfacial Exchange Coupling in Epitaxial La 2/3 Sr 1/3 CoO 3 /La 2/3 Sr 1/3 MnO 3 Heterostructures

Controlling the in-plane magnetocrystalline anisotropy and interfacial exchange coupling between ferromagnetic (FM) layers plays a key role in next-generation spintronic and magnetic memory devices. In this work, we explored the effect of tuning the magnetocrystalline anisotropy of La 2/3 Sr 1/3 CoO 3 (LSCO) and La 2/3 Sr 1/3 MnO 3 (LSMO) layers and the corresponding effect on interfacial exchange coupling by adjusting the thickness of the LSCO layer (t LSCO ). The epitaxial LSCO/LSMO bilayers were grown on (110) o -oriented NdGaO 3 (NGO) substrates with a fixed LSMO (top layer) thickness of 6 nm and LSCO (bottom layer) thicknesses varying from 1 to 10 nm. Despite the small difference (~0.2%) in lattice mismatch between the two in-plane directions, [001] o and [11̅0] o , a pronounced in-plane magnetic anisotropy was observed. Soft X-ray magnetic circular dichroism hysteresis loops revealed that for t LSCO ≤ 4 nm, the easy axes for both LSCO and LSMO layers were along the [001] o direction, and the LSCO layer was characterized by magnetically active Co 2+ ions that strongly coupled to the LSMO layer. No exchange bias effect was observed in the hysteresis loops. In contrast, along the [11̅0] o direction, the LSCO and LSMO layers displayed a small difference in their coercivity values, and a small exchange bias shift was observed. As t LSCO increased above 4 nm, the easy axis for the LSCO layer remained along the [100] o direction, but it gradually rotated to the [11̅0] o direction for the LSMO layer, resulting in a large negative exchange bias shift. Therefore, we provide a way to control the magnetocrystalline anisotropy and exchange bias by tuning the interfacial exchange coupling between the two FM layers.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Perpendicular magnetic anisotropy in half-metallic thin-film Co 2 CrAl

Magnetocrystalline anisotropy (MCA) is one of the key parameters investigated in spin-based electronics (spintronics), e.g. for memory applications. Here, we employ first-principles calculations to study MCA in thin film full Heusler alloy Co 2 CrAl. This material was studied in the past, and has been reported to exhibit half-metallic electronic structure in bulk geometry. In our recent work, we showed that it retains a 100% spin-polarization in thin-film geometry, at CrAl atomic surface termination. Here, we show that the same termination results in a perpendicular magnetic anisotropy, while Co surface termination not only destroys the half-metallicity, but also results in in-plane magnetization orientation. In addition, for films thicker than around 20 nm the contribution from magnetic shape anisotropy may become decisive, resulting in in-plane magnetization orientation. To the best of our knowledge, this is one of the first reports of half-metallic thin-film surfaces with perpendicular magnetic anisotropy. Furthermore, this result may be of interest for potential nano-device applications, and may stimulate a further experimental study of this and similar materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

On the origin of magnetic anisotropy in 4f-free ferromagnets based on the CaCu 5 structure *

Using first-principles calculations, we investigate the origin of magnetocrystalline anisotropy in a series of 4f-electron-free intermetallics with CaCu 5 -based structures: YCo 5 , YCo 4 B, and Y 3 Co 13 B 2 . The electronic structure of these compounds is characterized by a set of narrow 3d bands near the Fermi level. In YCo 5 the easy-axis anisotropy originates primarily in the spin–orbit coupling-induced mixing of the electronic states with Co d x 2 -y 2 and d xy character. The analysis of k-resolved anisotropy shows that positive contributions accumulate from the entire Brillouin zone but are particularly large near the k z = 0 plane. The analysis of the single-site and two-site terms reveals a large positive single-site contribution to the magnetocrystalline anisotropy from the Co atoms on the honeycomb sublattice, along with two-site contributions from both honeycomb and kagome sublattices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Enhanced Interface-Driven Perpendicular Magnetic Anisotropy by Symmetry Control in Oxide Superlattices

Perpendicular magnetic anisotropy (PMA) has recently been shown to emerge at interfaces of 3d and 5d transition-metal oxides (TMOs). However, strategies to systematically stabilize such interface-driven PMA still remains elusive, hindering further applications of this design approach. Here, tuning crystal symmetry is shown to be an effective means to engineer this interfacial phenomenon. The evolution of PMA strength as a function of ferromagnetic oxide thickness quantitatively reveals the competition between volume- and interface-specific contributions that determine the magnetic anisotropy. By applying different degrees of epitaxial strain, the relative contributions to PMA are modulated, clearly revealing their correlations with crystal symmetries. To be more specific, the volume anisotropy energy is found to be correlated with the tetragonal distortion of the ferromagnetic layer, while the interface anisotropy energy is mainly modulated by the octahedral tilting at the interface. With these insights, superlattices with enhanced interface-driven PMA and higher Curie temperature are realized. These findings reveal a route to engineering interface-driven PMA and associated magnetic phenomena in TMO heterostructures for future spintronic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Out-of-Plane Magnetic Anisotropy Engineered via Band Distortion in Two-Dimensional Materials

We unveil the connection between magnetic anisotropy and band structures in Γ-specialized In 2 Se 3 /Fe 3 GeTe 2 heterostructure, through first-principles calculations. A significant band distortion occurs near the Γ point with a formed valley. As the band-distortion-caused valley moves relative to the quasivalence band maximum, the magnetic anisotropy switches between in-plane and out-of-plane magnetic anisotropy. Such a rule applies to either the strained or polarization-switched In 2 Se 3 /Fe 3 GeTe 2 heterostructure. Furthermore, these findings demonstrate the feasibility of predicting the magnetic anisotropy by band structure modification in two-dimensional magnetic systems.

2-dimensional systems↗
DOE OSTI2021

Neutron scattering study of magnetic anisotropy in the tetragonal antiferromagnet Bi 2 CuO 4

In this work, we present a comprehensive study of magnon excitations in the tetragonal easy-plane antiferromagnet Bi 2 CuO 4 using inelastic neutron scattering and spin-wave analyses. The nature of low-energy magnons, and hence the anisotropy in this material, has been controversial. We show unambiguously that the low-energy magnon spectrum consists of a gapped and a gapless mode, which we attribute to out-of-plane and in-plane spin fluctuations, respectively. We modeled the observed magnon spectrum using linear spin-wave analysis of a minimal anisotropic spin model motivated by the lattice symmetry. By studying the magnetic field dependence of the (1,0,0) Bragg peak intensity and the in-plane magnon intensity, we observed a spin-flop transition in the ab plane at ~0.4 T, which directly indicates the existence of a small in-plane anisotropy that is classically forbidden. It is only by taking into account magnon zero-point fluctuations beyond the linear spin-wave approximation that we could explain this in-plane anisotropy and its magnitude, the latter of which is deduced from the critical field of the spin-flop transition. The microscopic origins of the observed anisotropic interactions are also discussed. We found that our data are inconsistent with a large Dzyaloshinskii-Moriya interaction, which suggests a potential departure of Bi 2 CuO 4 from the conventional theories of magnetic anisotropy for other cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Anisotropy of the magnetic and transport properties of EuZn 2 As 2

Several recent studies have shown that the anisotropy in the magnetic structure of EuCd 2 As 2 plays a significant role in stabilizing the Weyl nodes. Therefore, to investigate the relationship between magnetic anisotropy and Weyl physics, we present a comparative study between EuZn 2 As 2 and EuCd 2 As 2 that are isostructural but with different magnetic anisotropy. We performed structural analysis, electronic transport, and magnetization experiments on millimeter-sized single crystals of EuZn 2 As 2 , and compared the results to those of EuCd 2 As 2 . By combining the first principle calculations and neutron diffraction experiment, we identify the magnetic ground state of EuZn 2 As 2 as A-type antiferromagnetic order with a transition temperature (T_N = 19.6 K) twice that of EuCd 2 As 2 . Like EuCd 2 As 2 , the negative magnetoresistance of EuZn 2 As 2 is observed after suppressing the resistivity peak at T_N with increasing fields. However, the anisotropy in both transport and magnetization are much reduced in EuZn 2 As 2 . The difference could be ascribed to the weaker spin-orbit coupling, more localized d orbitals, and a larger contribution from the Eu s orbitals in the zinc compound, as suggested by the electronic band calculations. The same band structure effect could be also responsible for the observation of a smaller nonlinear anomalous Hall effect in EuZn 2 As 2 compared to EuCd 2 As 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Excitonic Anisotropy in Single‐Crystalline 2D Silver Phenylchalcogenides

2D materials exhibiting in‐plane anisotropy enable new applications in directional energy transport and polarized optical response. Silver phenylchalcogenides (AgEPh) – including mithrene (AgSePh), tethrene (AgTePh), and thiorene (AgSPh) – represent an exciting new addition to this family, with optical response spanning the visible to near‐UV. Here, excitonic anisotropy is predicted and characterized in this family of materials using a combination of ab initio theory and optical micro‐spectroscopy of single‐crystalline flakes. Using density functional theory and GW with the Bethe–Salpeter equation calculations, it is revealed that all AgEPh compounds exhibit anisotropic electronic band structure and host multiple delocalized excitons with in‐plane anisotropy. Room‐temperature polarization‐resolved optical micro‐spectroscopy shows that orthogonally polarized excitons with similar energy lead to nearly isotropic absorption in AgSPh, whereas energy separation between excitonic resonances in AgSePh and AgTePh leads to strong absorption and emission anisotropy. Cryogenic reflectance micro‐spectroscopy further reveals exciton fine structure in AgSePh, reconciling the discrepancies between room‐temperature experiments and theoretical predictions. Finally, it is demonstrated that the optical response of thicker AgEPh crystals is influenced by photonic effects arising from finite crystal size. Overall, this work advances the understanding of the relationship between anisotropic structure, composition, and excitonic properties in AgEPh, providing a foundation for technological integration.

2D↗
DOE OSTI2022

Ion temperature anisotropy model with cross‐field drifts in the scrape‐off layer

Abstract An ion temperature anisotropy model including cross‐field drifts has been implemented in the 2D transport code UEDGE. Two ion temperature equations are solved in the model to give separate ion temperatures perpendicular and parallel to the magnetic field, which results in an additional mirror force for ion parallel transport and also leads to an additional curvature drift in the perpendicular direction. In our previous work, an ion temperature anisotropy model was implemented and applied to the full 2D version of UEDGE including recycled neutrals. The simulation results showed that the mirror force due to anisotropy reduces ion parallel flow velocity, however, the simulations were presented without cross‐field electric and magnetic drifts. Nevertheless, in present medium‐size tokamaks or future compact fusion devices, cross‐fields are important. In this work, the anisotropy model is extended to be compatible with the inclusion of cross‐field drifts. Preliminary results on comparison between the model solutions with and without cross‐field drifts are presented.

Zhao, Menglong↗
DOE OSTI2025

Spectra-Orthogonal Optical Anisotropy in Wafer-Scale Molecular Crystal Monolayers

Controlling the spectral and polarization response of two-dimensional (2D) crystals is vital for developing ultrathin platforms for compact optoelectronic devices. However, independently tuning optical anisotropy and spectral response remains challenging in conventional semiconductors due to the intertwined nature of their lattice and electronic structures. Here, we report spectra-orthogonal optical anisotropy─where polarization anisotropy is tuned independently of spectral response─in wafer-scale, one-atom-thick 2D molecular crystal (2DMC) monolayers synthesized on monolayer transition-metal dichalcogenide (TMD) crystals. Utilizing the concomitant spectral consistency and structural tunability of perylene derivatives, we demonstrate tunable optical polarization anisotropy in 2DMCs with similar spectral profiles, as confirmed by room-temperature scanning tunneling microscopy and cross-polarized reflectance microscopy. Additional angle-dependent analysis of the single-crystal and polycrystalline molecular domains reveals an epitaxial relationship between the 2DMC and TMD. In conclusion, our results establish a scalable, molecule-based 2D crystalline platform for unique and tunable functionalities unattainable in covalent 2D solids.

2D materials↗
DOE OSTI2021

Implementation of an Orographic Drag Scheme Considering Orographic Anisotropy in All Flow Directions in the Earth System Model CAS‐ESM 2.0

Abstract A reasonable representation of orographic anisotropy in earth system models is vital for improving weather and climate modeling. In this study, we implement the orographic drag scheme, including 3‐D orographic anisotropy (3D‐AFD), into the Chinese Academy of Sciences Earth System Model version 2 (CAS‐ESM 2.0). Three groups of simulations named sensitivity run, medium‐range forecast, and seasonal forecast respectively are conducted using the updated CAS‐ESM model and validated against station observation and reanalysis data. These simulations are run using the three schemes—3D‐AFD scheme, the 3D orographic anisotropy scheme for the eight‐direction (3D‐8x), and the 2D isotropic scheme (2D)—to compare their performance in CAS‐ESM 2.0. Sensitivity runs show that the 3D‐AFD provide more continuous transition of calculated drag as function of wind direction than the 3D‐8x, while the drag calculated using the 2D scheme show no variation with change of wind direction. Enhanced drag in the medium range and seasonal forecast using the updated CAS‐ESM alleviates part of the winter wind speed bias over the Tibetan Plateau (TP) and the cold bias over TP and the Siberian polar region. It is shown that the 3D‐AFD scheme alleviates more bias than that of the 3D‐8x scheme (by wind speed reduction of 1 ∼ 2 m/s and temperature of 1 ∼ 2 K) especially in the seasonal forecast. The results suggest that reasonable representation of the orographic anisotropy is important in climate modeling.

Xie, Jinbo↗
DOE OSTI2020

The role of faceting and elongation on the magnetic anisotropy of magnetite Fe3O4 nanocrystals

Abstract Fe 3 O 4 nanoparticles are one of the most promising candidates for biomedical applications such as magnetic hyperthermia and theranostics due to their bio-compatibility, structural stability and good magnetic properties. However, much is unknown about the nanoscale origins of the observed magnetic properties of particles due to the dominance of surface and finite size effects. Here we have developed an atomistic spin model of elongated magnetite nanocrystals to specifically address the role of faceting and elongation on the magnetic shape anisotropy. We find that for faceted particles simple analytical formulae overestimate the magnetic shape anisotropy and that the underlying cubic anisotropy makes a significant contribution to the energy barrier for moderately elongated particles. Our results enable a better estimation of the effective magnetic anisotropy of highly crystalline magnetite nanoparticles and is a step towards quantitative prediction of the heating effects of magnetic nanoparticles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Particle anisotropy tunes emergent behavior in active colloidal systems

Studies of active particle systems have demonstrated that particle anisotropy can impact the collective behavior of a system, motivating a systematic study. Here, we report a systematic computational investigation of the role of anisotropy in shape and active force director on the collective behavior of a two-dimensional active colloidal system. We find that shape and force anisotropy can combine to produce critical densities both lower and higher than those of disks. Furthermore, we demonstrate that changing particle anisotropy tunes what we define as a “collision efficiency” of inter-particle collisions in leading to motility-induced phase separation (MIPS) of the system. We use this efficiency to determine the relative critical density across systems. Additionally, we observe that local structure in phase-separated clusters is the same as the particle's equilibrium densest packing, suggesting a general connection between equilibrium behavior and non-equilibrium cluster structure of self-propelled anisotropic particles. In engineering applications for active colloidal systems, shape-controlled steric interactions such as those described here may offer a simple route for tailoring emergent behaviors.

42 ENGINEERING↗
DOE OSTI2021

Anisotropy in fission fragment and prompt neutron angular distributions

Several physics mechanisms can lead to the deviation from an isotropic angular distribution for both fission fragments and the neutrons that are emitted during the fission event. Two of these effects have recently been implemented into CGMF, the Monte Carlo fission event generator developed at Los Alamos National Laboratory: angular distribution sampling for fission fragments and pre-equilibrium neutrons (those emitted before the compound nucleus forms). Using these new developments, we show that the anisotropy of the neutrons reflects the anisotropy of the fission fragments, in particular as the outgoing energy of neutrons increases. Correlations between the fission fragment and neutron anisotropies could be used to extract the fission fragment anisotropy from the neutron angular distributions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗