SEARCH · Search NASA

Results for “Strain matching”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 109 records · Page 6

All sources NASA NTRS DOE OSTI

DOE OSTI2026

The Role of Defect Geometry in Localized Emission from Monolayer Tungsten Dichalcogenides

In two-dimensional transition metal dichalcogenides such as tungsten diselenide (WSe 2 ), single photon emission has been broadly attributed to exciton localization from atomic point defects, yet the precise microscopic origins are unclear. This work introduces an empirically grounded computational framework that explains the origins of facile single photon emission in WSe 2 . High-resolution microscopy identifies native defect geometries in monolayer WSe 2 lattices from which the model is built. Here, the qualitative effects of chalcogen type, defect geometry, and mechanical strain on the electronic structure are individually assessed using density functional theory, and a specific divacancy configuration emerges as the candidate for localized single-electron transitions that match observed spectral energies. Spectroscopy and photon correlation measurements further validate this model, establishing a self-consistent link between defect geometry, electronic structure, and quantum emission.

defect emission↗

DOE OSTI2021

Fiber Optic Sensing Technologies for Battery Management Systems and Energy Storage Applications

Applications of fiber optic sensors to battery monitoring have been increasing due to the growing need of enhanced battery management systems with accurate state estimations. The goal of this review is to discuss the advancements enabling the practical implementation of battery internal parameter measurements including local temperature, strain, pressure, and refractive index for general operation, as well as the external measurements such as temperature gradients and vent gas sensing for thermal runaway imminent detection. A reasonable matching is discussed between fiber optic sensors of different range capabilities with battery systems of three levels of scales, namely electric vehicle and heavy-duty electric truck battery packs, and grid-scale battery systems. The advantages of fiber optic sensors over electrical sensors are discussed, while electrochemical stability issues of fiber-implanted batteries are critically assessed. This review also includes the estimated sensing system costs for typical fiber optic sensors and identifies the high interrogation cost as one of the limitations in their practical deployment into batteries. Finally, future perspectives are considered in the implementation of fiber optics into high-value battery applications such as grid-scale energy storage fault detection and prediction systems.

25 ENERGY STORAGE↗

DOE OSTI2021

AFRL Additive Manufacturing Modeling Series: Challenge 4, In Situ Mechanical Test of an IN625 Sample with Concurrent High-Energy Diffraction Microscopy Characterization

In this work, we describe 3D characterization of an additively manufactured Inconel 625 nickel-base superalloy specimen conducted during a uniaxial tension test using a suite of nondestructive x-ray techniques. High-energy diffraction microscopy in both near- and far-field modalities are employed in situ to track evolution of the material orientation and stress–strain fields at six points during the mechanical test, and these data streams are registered with micro-computed tomography reconstructions which probe the material density. This data volume was matched to a multi-modal serial sectioning characterization of the specimen taken after loading, described in this article’s companion. Twenty-eight grains which were monitored throughout the experiment were selected to form the basis for AFRL AM Modeling Series Challenge 4, Microscale Structure-to-Properties.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A practical extension of the recursive multi-fidelity model for the emulation of hole closure experiments

We report in regimes of high strain rate, the strength of materials often cannot be measured directly in experiments. Instead, the strength is inferred based on an experimental observable, such as a change in shape, that is matched by simulations supported by a known strength model. In hole closure experiments, the rate and degree to which a central hole in a plate of material closes during a dynamic loading event are used to infer material strength parameters. Due to the complexity of the experiment, many computationally expensive, three-dimensional simulations are necessary to train an emulator for calibration or other analyses. These simulations can be run at multiple grid resolutions, where dense grids are slower but more accurate. In an effort to reduce the computational cost, a combination of simulations with different resolutions can be combined to develop an accurate emulator within a limited training time. We explore the novel design and construction of an appropriate functional recursive multi-fidelity emulator of a strength model for tantalum in hole closure experiments that can be applied to arbitrarily large training data. Hence, by formulating a multi-fidelity model to employ low-fidelity simulations, we were able to reduce the error of our emulator by approximately 81% with only an approximately 1.6% increase in computing resource utilization.

36 MATERIALS SCIENCE↗

DOE OSTI2024

NON-DESTRUCTIVE POST IRRADIATION EXAMINATION OF FIRST CYCLE ACCIDENT TOLERANT AND ADVANCED ZIRCONIUM ALLOY HIGH BURNUP FUEL RODS

Post irradiation examination (PIE) of accident tolerant fuel concepts and high burnup uranium dioxide advanced zirconium alloy clad fuel contribute to near term nuclear industry goals of enhancing light water reactor safety and economics. Westinghouse is developing chromium coated zirconium alloy cladding as an accident tolerant fuel option for current pressurized water reactors. Examination of high burnup fuel further augments the technical foundation for extending the peak rod average burnup limits beyond the current regulatory limit of 62 MWd/kgU. Seven fuel rods were received at the Oak Ridge National Laboratory Irradiated Fuel Examination Facility. This includes three chromium coated zirconium alloy fuel rods and four high burnup advanced zirconium alloy fuel rods. Six of the seven rods were fueled with standard uranium dioxide while one of the chromium coated rods contained Westinghouse’s ADOPT fuel. The overall hot-cell PIE plan and some PIE results have been presented previously. This paper focuses on the additional non-destructive examination and fission gas release. Highlights from visual examination of these rods are presented. The chromium coating showed little to no visual change following irradiation. Observations of the axial burnup trends in the fuel rods are derived from full rod axial gamma-ray scans with additional observations related to local fission product migration. The axial dimensional changes of the seven rods are evaluated. As expected, creep down had not yet occurred in the chromium coated rods, and the maximum diameter strain in the high burnup advanced zirconium alloy cladding was less than 0.5%. Finally, the steady state fission gas release for these rods was measured ranging from 4.1% to 17.6% which matched expectation from literature. These fuel rods now await further destructive examination.

Harp, Jason↗

DOE OSTI2021

Terahertz Nano-Imaging of Electronic Strip Heterogeneity in a Dirac Semimetal

Emerging topological semimetals offer promise of realizing topological electronics enabled by terahertz (THz) current persistent against impurity scattering. Yet most fundamental issues remain on how to image nanoscale conductivity inhomogeneity. Here in this paper we show noninvasive and contactless conductivity mapping at THz-nm limit of electronic heterogeneity and nanostrip junctions in a Dirac material ZrTe 5 . A clear Dirac Fermion density transition, manifested as the exclusive THz conductivity contrast, is quantitatively analyzed and profiled on both sides of the junction. This also allows the determination of variable junction width of ~25–220 nm, depending on the THz conductivity contrast of adjacent strips. The unique THz-nm contrast is absent in mid-infrared nano-imaging measurements since topological semimetals with small Fermi pockets exhibit a better matching of their plasma frequency and scattering rate to the THz spectral region. The first-principles calculations provide two compelling implications: the conductivity nanocontrast can be induced by a small anisotropic strain, even less than 0.5%, due to an extreme strain sensitivity in ZrTe 5 ; A nanoscale topological phase transition is realized across some junctions induced by the strain, between strong topological insulators (TIs) and weak TIs/Dirac semimetals (DSMs).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Spontaneous emergence of straintronics effects and striped stacking domains in untwisted three-layer epitaxial graphene

Emergent electronic phenomena, from superconductivity to ferroelectricity, magnetism, and correlated many-body band gaps, have been observed in domains created by stacking and twisting atomic layers of Van der Waals materials. In graphene, emergent properties have been observed in ABC stacking domains obtained by exfoliation followed by expert mechanical twisting and alignment with the desired orientation, a process very challenging and nonscalable. Here, conductive atomic force microscopy shows in untwisted epitaxial graphene grown on SiC the surprising presence of striped domains with dissimilar conductance, a contrast that demonstrates the presence of ABA and ABC domains since it matches exactly the conductivity difference observed in ABA/ABC domains in twisted exfoliated graphene and calculated by density functional theory. The size and geometry of the stacking domains depend on the interplay between strain, solitons crossing, and shape of the three-layer regions. Interestingly, we demonstrate the growth of three-layer regions in which the ABA/ABC stacking domains self-organize in stable stripes of a few tens of nanometers. The growth-controlled production of isolated and stripe-shaped ABA/ABC domains open the path to fabricate quantum devices on these domains. These findings on self-assembly formation of ABA/ABC epitaxial graphene stripes on SiC without the need of time-consuming and nonscalable graphene exfoliation, alignment, and twisting provide different potential applications of graphene in electronic devices.

Rejhon, Martin (ORCID:000000017775487X)↗

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

Numerically Testing Conceptual Models of the Utah FORGE Reservoir Using July 2023 Circulation Test Data

Over the past several years, many new data sets have become available regarding the characterization of the Utah FORGE reservoir. These include, but are not limited to, the stimulation of Well 16A, the drilling and completion of Well 16B, and interwell circulation confirmatory testing. As part of the characterization efforts, conceptual models of the reservoir are re-examined as new data become available. As part of the planning for FORGE activities, numerical models are often used to predict the reservoir response to the planned testing. Stochastic methods are often employed to bound uncertainty and allow for evaluation of comprehensive ranges of key reservoir parameters. For the most recent interwell circulation confirmatory testing (July 2023), a priori numerical model predictions did bound the observed behavior (Xinj et al., 2023), but key deviations from expected behavior prompted the FORGE team to reevaluate our conceptual model of the reservoir. In early October 2023, key members of the development, testing, and monitoring teams met for 2 days to review newly collected data and discuss ‘interesting’ or ‘key’ observations. From these discussions, 15 Key Observations were documented, with several significant ones being that the discrete fracture network developed from the 16A stimulation data may not be appropriate and that the early time pressure data obtained during the summer 2023 reservoir testing were best described using radial solutions. In July 2023, two campaigns of interwell confirmatory testing were conducted, the first set of tests occurred on July 4-5 and the second set on July 18-19. The second set of circulation tests conducted at the Utah FORGE site between the injection well 16A(78)-32 and production well 16B(78)-32 on July 18 and 19, 2023 are used to calibrate material properties in a thermal-hydraulic-mechanical (THM) simulation of the discrete fracture network connecting the wells. The spatially and temporally varying reservoir properties are calibrated to match the time dependent pressure and production profiles from the circulation tests. In future work, this calibrated model will be coupled to the native state THM model of the FORGE reservoir to predict surface deformation and strains resulting from pumping schedules.

58 GEOSCIENCES↗

DOE OSTI2024

Numerically Testing Conceptual Models of the Utah FORGE Reservoir Using July 2024 Circulation Test Data

15 GEOTHERMAL ENERGY↗

DOE OSTI2021

Revealing pressure-driven structural transitions in the hybrid improper ferroelectric Sr 3 Sn 2 O 7

In this work, we combine diamond anvil cell techniques and synchrotron-based infrared spectroscopy with a detailed symmetry analysis and lattice dynamics calculations to uncover a series of pressure induced structural phase transitions in the hybrid improper ferroelectric Sr 3 Sn 2 O 7 . The microscopic character of each high pressure phase is determined by comparing the measured spectrum with the predicted vibrational patterns of several related but distinct candidate space groups. Our analysis reveals a sequence of compression-induced transitions from A2 1 am ↔ Pnab ↔ Acaa ↔ I4/mmm at room temperature. Remarkably, this space group progression matches the sequence of temperature-dependent structural transitions observed in Sr 3 Sn 2 O 7 between 77 and 1000 K. Other hybrid improper ferroelectrics display a similar set of transitions, suggesting that pressure and probably strain will be very effective tuning parameters for this entire class of materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Programmable Phase Selection between Altermagnetic and Noncentrosymmetric Polymorphs of MnTe on InP via Molecular Beam Epitaxy

This dataset contains DFT input and output files supporting the theoretical modeling in the associated publication (ACS Appl. Mater. Interfaces 2026, 18, 15654-15664). The calculations model the interfacial energetics of two MnTe polymorphs — NiAs-MnTe (hexagonal, alpha phase) and ZnS-MnTe (cubic, gamma phase) — on InP(111) substrates with two surface terminations: In-terminated InP(111)A and P-terminated InP(111)B. This gives four interface configurations: NiAs on In-terminated (experimentally observed), NiAs on P-terminated (computed for comparison), ZnS on In-terminated (computed for comparison), and ZnS on P-terminated (experimentally observed). The dataset is organized into four calculation types, each covering all four polymorph/termination combinations: (i) Slabs: Pristine MnTe/InP heterostructure slabs used to compute total energies and interface energy densities (Eint) for all four configurations, as reported in Fig. 6 of the main text. (ii) Disorder: Same slab geometries with a P_Te + Te_P antisite defect pair introduced near the interface, used to assess chemical intermixing effects on interface stability (Fig. S8, SI). (iii) Strain: Pristine slab calculations with in-plane lattice parameters strained by -1% and +1% relative to the InP lattice constant, used to evaluate strain-dependent interface energetics (Fig. S9, SI). (iv) Charge_Density: Single-point calculations on the full heterostructure, the isolated InP slab, and the isolated MnTe slab at fixed geometry, used to compute differential charge density plots showing interfacial charge accumulation and depletion as a function of surface termination (Fig. S10, SI). Each calculation folder contains INCAR, KPOINTS, POSCAR, CONTCAR, OUTCAR, and POTCAR_info.txt (PAW potential information, excluding the full POTCAR due to VASP licensing restrictions). The calculations were performed using VASP 6.4.3 with PBE exchange-correlation, PAW potentials, a Hubbard correction of Ueff = 5 eV on Mn d-states, and A-type AFM spin initialization.

36 MATERIALS SCIENCE↗

DOE OSTI2020

The Detection of Monoclinic Zirconia and Non-Uniform 3D Crystallographic Strain in a Re-Oxidized Ni-YSZ Solid Oxide Fuel Cell Anode

The solid oxide fuel cell (SOFC) anode is often composed of nickel (Ni) and yttria-stabilized zirconia (YSZ). The yttria is added in small quantities (e.g., 8 mol %) to maintain the crystallographic structure throughout the operating temperatures (e.g., room-temperature to >800 °C). The YSZ skeleton provides a constraining structural support that inhibits degradation mechanisms such as Ni agglomeration and thermal expansion miss-match between the anode and electrolyte layers. Within this structure, the Ni is deposited in the oxide form and then reduced during start-up; however, exposure to oxygen (e.g., during gasket failure) readily re-oxidizes the Ni back to NiO, impeding electrochemical performance and introducing complex structural stresses. In this work, we correlate lab-based X-ray computed tomography using zone plate focusing optics, with X-ray synchrotron diffraction computed tomography to explore the crystal structure of a partially re-oxidized Ni/NiO-YSZ electrode. These state-of-the-art techniques expose several novel findings: non-isotropic YSZ lattice distributions; the presence of monoclinic zirconia around the oxidation boundary; and metallic strain complications in the presence of variable yttria content. This work provides evidence that the reduction–oxidation processes may destabilize the YSZ structure, producing monoclinic zirconia and microscopic YSZ strain, which has implications upon the electrode’s mechanical integrity and thus lifetime of the SOFC.

25 ENERGY STORAGE↗

DOE OSTI2020

Comparison of continuum and cross-core theories of dynamic strain aging

Dynamic strain aging (DSA) is the process of solute atoms segregating around dislocations on the timescale of loading. Continuum theories of DSA derived from elasticity theory have been shown to severely overpredict both the timescale and strengthening of DSA. Recently, cross-core theory was developed to reconcile this gap, invoking a special single-atomic-hop diffusion mechanism across the core of an extended dislocation. In this work, we show that the classical continuum theory expression for the rate of solute segregation is in error. After correcting this error, we show that continuum theory predictions match cross-core theory when the elevated diffusivity near the dislocation core is accounted for. Finally, our findings indicate that continuum theory is still a useful tool for studying dislocation-solute interactions.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Pretest Modeling A Spent Nuclear Fuel Seismic Shake Test

The U.S. Department of Energy Spent Fuel and Waste Science and Technology (SFWST) program is planning to conduct a series of full-scale shake table tests to simulate hypothetical earthquake conditions and record the response of surrogate spent nuclear fuel (SNF) assemblies in a dry canister storage system mockup. The shake table motions will represent a range of hypothetical earthquake conditions at hypothetical locations in the continental U.S. to generally define the range of mechanical loads that SNF can be expected to experience during extended dry storage periods. This paper describes the pretest predictions made with LS-DYNA models of the mockup storage systems. The test will use two dry storage system configurations, a mockup vertical concrete cask (VCC) and a mockup horizontal storage module (HSM). The test will use a production-quality canister and basket. Within the canister will be four instrumented fuel assemblies with fuel rods containing surrogate mass and 28 instrumented dummy assemblies that are intended to match the mass and outer dimension of a fuel assembly. The finite element models include models of the VCC and HSM on the shake table to calculate the system level dynamic responses and separate single fuel assembly models to calculate stress and strain in fuel assembly components. Both types of models include nonlinear behavior like rod-to-rod contact and the ability for VCC’s to rock and slide. This paper presents the expected response of the VCC, HSM, and fuel assemblies to the shake table testing that is planned to start in April of 2024. The earthquake conditions represent seismic hazards in the 2,000-to-20,000-year return period range. The test data is expected to confirm the expectation that fuel rod cladding will remain intact, fuel assembly structural components like guide tubes will remain intact, and no significant VCC sliding or tipping will occur in the range of conditions to be tested with the shake table.

Klymyshyn, Nicholas A.↗

DOE OSTI2022

Chemical Pressure-Derived Assembly Principles for Dodecagonal Quasicrystal Approximants and Other Complex Frank–Kasper Phases

The structures of complex intermetallic compounds can often be interpreted in terms of assemblies of units from simpler parent phases. For example, dodecagonal quasicrystals appear, when viewed down their high-symmetry axes, as plane-filling arrangements of square and triangular tiles corresponding to the Cr 3 Si and Al 3 Zr 4 structure types, respectively. The atomic arrangements and cell-dimensions at the (100) faces of the cells of these structures provide a close geometrical match, which underlies not only dodecagonal quasicrystals and their approximants, but also the much more common σ-phase structure. In this Article, we show that such intergrowth of parent structures can arise from more than just geometrical coincidences, but can be driven by a complementary matching of atomic packing forces. DFT-Chemical Pressure (CP) analysis on elemental versions of the Cr 3 Si and Al 3 Zr 4 types reveal that in both cases arrays of positive interatomic pressures inhibit the formation of optimal contacts elsewhere in the structures. When they are lined up at the potential Cr 3 Si/Al 3 Zr 4 interfaces, however, positive pressures from the two structures interdigitate rather than coincide, providing the opportunity for the relaxation of strained interatomic contacts. That such relief is afforded by the interfaces is confirmed by CP analysis of the σ-phase (FeCr-type) structure. Building on this scheme, we introduce the CP interface function to represent how the CP features of atoms within a structure impact planes or other surfaces that could serve as interfaces between different structures. Using this function, we then explore how the favorability of interfaces between Cr 3 Si and Al 3 Zr 4 -type units is tuned by partial elemental substitution with Si, as well as their potential matches with Laves phase units. Furthermore, the emerging picture provides an account for features of the quasicrystal approximants Mn 7 VSi 2 and Mn 81.5 Si 18.5 , as well as a framework for approaching intermetallic intergrowth structures more broadly.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Enhanced mobility of dislocation network nodes and its effect on dislocation multiplication and strain hardening

Understanding plastic deformation of crystals in terms of the fundamental physics of dislocations has remained a grand challenge in materials science for decades. To overcome this, the Discrete Dislocation Dynamics (DDD) method has been developed, but its lack of atomistic resolution leaves open the possibility that certain key mechanisms may be overlooked. Here, by comparing large-scale Molecular Dynamics (MD) with DDD simulations performed under identical conditions we uncover significant discrepancies in the predicted strength and microstructure evolution in BCC crystals under high-strain rate conditions. These are traced to unexpected behaviors of dislocation network nodes forming at dislocation intersections, that can move in ways not previously anticipated as revealed by MD. Once these newfound freedoms of nodal motion are incorporated, DDD simulations begin to closely match plastic evolution observed in MD. This additional mechanism of motion whereby non-screw dislocations can change their glide plane profoundly affects fundamental processes of dislocation multiplication, recovery and storage that define strength of metals.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Strain localization criteria for viscoplastic geomaterials

This report presents a viscoplastic localization criterion to detect quasi-instantaneous (i.e., load-induced) and delayed (creep-induced) strain localization in rate-dependent solids. The study is based on the theory of controllability and a viscoplastic description of the mechanical response. Analytical precursors of unstable states are defined through systems of ordinary differential equations (OEDs). The use of the proposed criteria is illustrated at the material point level through a set of strain localization analyses simulating active strain localization of a porous rock. In addition, full-field finite element simulations of compression tests conducted under various pressures are reported to demonstrate the role of local unstable viscoplasticity in the spontaneous propagation of deformation bands under stationary boundary conditions. The study shows that the viscoplastic localization criterion maintains a negative sign as long as the behavior is unstable, that is, the rate of deformation is accelerating. The sign switch coincides with the transition to decelerating deformation. The analyses revealed that pulses of overstress always emerge in correspondence with the growth of unstable behavior, and the peak matches the transition to stable behavior. The local responses recovered from full-field analyses were consistent with those observed in analyses at material point level and the predictions of the presented theory.

36 MATERIALS SCIENCE↗