Search NASA⌕ Search

SEARCH · Search NASA

Results for “material parameters”

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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A comparative study of calibration techniques for finite strain elastoplasticity: Numerically-exact sensitivities for FEMU and VFM

Accurate identification of material parameters is crucial for predictive modeling in computational mechanics. Here, the two primary approaches in the experimental mechanics community for calibration from full-field digital image correlation data are known as finite element model updating (FEMU) and the virtual fields method (VFM). In VFM, the objective function is a squared mismatch between internal and external virtual work or power. In FEMU, the objective function quantifies the weighted mismatch between model predictions and corresponding experimentally measured quantities of interest. It is minimized by iteratively updating the parameters of an FE model. While FEMU is seen as more flexible, VFM is commonly used instead of FEMU due to its considerably greater computational expense. However, comparisons between the two methods usually involve approximations of gradients or sensitivities with finite difference schemes, thereby making direct assessments difficult. Hence, in this study, we compare VFM and FEMU in the context of numerically-exact sensitivities obtained through local sensitivity analyses and the application of automatic differentiation software. To this end, we conduct a series of test cases to assess both methods under practical challenges using a finite strain elastoplasticity model.

Automatic differentiation↗
DOE OSTI2021

A modular methodology for time-domain stochastic seismic wave propagation

Presented here is a modular methodology for time-domain stochastic seismic wave propagation analysis. Presented methodology is designed to analyse uncertain seismic motions as an input, propagating through uncertain material. Traditional approach for uncertain wave propagation relies on models that include deep bedrock, local soil site, and their random process and random field information. Such models can become quite large and computationally intractable. The modular approach proposed herein features two step approach that allows separate consideration of the deep bedrock and local site along with corresponding random field information. In this work, the first step considers an auxiliary stochastic motions problem in the bedrock. Stochastic local site response can then be simulated in a reduced domain within certain depth from the surface. Application of uncertain seismic motions at depth, for local uncertain site response is done using stochastic effective forces developed through the Domain Reduction Method. By using Hermite polynomial chaos expansion to represent the non-Gaussian random field of material parameters and non-stationary random process of seismic motion, the proposed modular methodology is formulated using intrusive stochastic Galerkin approach, as seen in the Stochastic Elastic–Plastic Finite Element Method (SEPFEM). Developed modular methodology is illustrated using a 1-D stochastic seismic wave propagation analysis with three cases, and simulation results are also verified with results from conventional approach.

58 GEOSCIENCES↗
DOE OSTI2024

A phase-field diffraction model for thermo-hydro-mechanical propagating fractures

This paper introduces a novel diffraction based thermo-hydraulic–mechanical (THM) model for fracture propagation using a phase-field fracture (PFF) approach. The key innovation of the THM-PFF model lies in its integrated treatment of four solution variables—displacements, phase-field, pressure, and temperature—each governed by a combination of conservation of momentum (mechanics problem), a variational inequality (constrained minimization problem), mass conservation (pressure problem), and energy conservation (temperature problem). This leads to a new formulation of a coupled variational inequality system. A major advancement is the development of an extended fixed-stress algorithm, where displacements, phase-field, pressures, and temperatures are solved in a staggered sequence. An important aspect of this work is the global coupling of pressures and temperatures across the domain using diffraction systems, with diffraction coefficients defined by material parameters weighted by the diffusive phase-field variable. To ensure robust local mass conservation, we employ enriched Galerkin finite elements (EG) for both pressure and temperature diffraction equations. By enriching the continuous Galerkin basis functions with discontinuous piecewise constants, EG accurately represents solution and parameter discontinuities while preserving local mass and energy conservation—crucial aspects for THM problems and realistic behavior. Moreover, the use of a predictor–corrector local mesh adaptivity scheme is employed, allowing the model to handle small phase-field length-scale parameters while maintaining high numerical accuracy and reasonable computational cost. Furthermore, these new model and algorithmic developments represent significant advances in the field and have been substantiated through rigorous numerical tests.

Diffraction systems↗
DOE OSTI2020

An analytical expression for temperature in a thermodynamically consistent model with a Mie-Gruneisen equation for pressure

The objective of this paper is to develop an analytical expression for temperature in a thermodynamically consistent model with a Mie-Gruneisen equation for pressure. This expression for the temperature is obtained for both constant and variable specific heat models and can be used in common models for the material yield strength that include thermal softening due to increase in temperature. Additionally, the material parameters in the model can easily be calibrated to match known experimental data and the model has been used to determine the value of the shock pressure at the onset of melting during shock loading.

42 ENGINEERING↗
DOE OSTI2020

Microstructural characterization of dendritic evolution using two-point statistics

Characterizing large four-dimensional materials datasets is difficult due to the presence of complex mi- crostructures and time-varying length scales. We showcase the use of two-point statistics as an efficient and un-biased way of extracting materials parameters from an Al-Cu alloy during solidification. The evo- lution of dendrite primary arm thickness, average secondary arm spacing, and average tip-to-tip spacing were tracked using two-point Pearson auto-correlations of scaled mean curvatures. Insights into compet- itive side-branching are also reported. We show both visually and quantitatively that most length scales change rapidly during early stages of dendritic growth, but slow as diffusion fields of dendrites overlap.

Aluminum alloys↗
DOE OSTI2020

Modeling of thermal pressurization in tight claystone using sequential THM coupling: Benchmarking and validation against in-situ heating experiments in COx claystone

We apply thermoporoelasticity and a sequentially coupling technique for modeling thermally-driven coupled Thermo-Hydro-Mechanical (THM) processes in tight claystone. A THM benchmark case with a corresponding analytic solution for thermoporoelasticity under a constant heat loading verifies the model. Thereafter, two in situ heating experiments are simulated for model validation: a smaller-scale heating experiment (TED experiment) and a larger-scale experiment (ALC experiment) in Callovo-Oxfordian (COx) claystone at the Meuse/Haute-Marne underground research laboratory in France. The model exhibits good performance to match the observed temperature and pore pressure evolution for the smaller-scale TED experiment. For the larger-scale ALC experiment, general trends of thermal-pressurization are captured in the modeling, but pressure is underestimated at some monitoring points during cool-down. This indicates that the THM response in the field may be affected by the variability of rock's properties or irreversible or time-dependent mechanical processes that are not included in the current thermoporoelastic model. The main contributions of this work are as follows: (1) we verify and validate the numerical simulator, TOUGH-FLAC, to be a valuable coupled THM modeling tool; (2) prove that the laboratory determined material parameters can be used as reference values for upscaling experiments. However, to better identify and quantify THM processes with modeling of in situ tests, more emphasize should be dedicated to obtaining high-quality mechanical deformation data.

58 GEOSCIENCES↗
DOE OSTI2024

Role of Exciton Diffusion in the Efficiency of Mn Dopant Emission in Two-Dimensional Perovskites

Two-dimensional (2D) metal-halide perovskites have promising characteristics for optoelectronic applications. By incorporating Mn 2+ ions into the perovskite structure, improved photoluminescence quantum yield can be achieved. This has been attributed to the formation of defect states that act as efficient recombination centers. Here, we make use of transient photoluminescence microscopy to characterize important material parameters of Mn 2+ -doped 2D perovskites with different doping levels. From these measurements, we visualize the importance of exciton transport as an intermediate step in the excitation of Mn 2+ . We model the spatiotemporal dynamics of the excited states to extract the diffusion constant and the transfer rate of the excitations to the Mn dopant sites. Interestingly, from these models, we find that the average distance an exciton needs to travel before transferring to a Mn site is significantly larger than expected from the Mn concentration obtained from elemental analysis. These insights are critical from a device design perspective.

2D perovskites↗
DOE OSTI2021

Giant topological longitudinal circular photo-galvanic effect in the chiral multifold semimetal CoSi

The absence of mirror symmetry, or chirality, is behind striking natural phenomena found in systems as diverse as DNA and crystalline solids. A remarkable example occurs when chiral semimetals with topologically protected band degeneracies are illuminated with circularly polarized light. Under the right conditions, the part of the generated photocurrent that switches sign upon reversal of the light’s polarization, known as the circular photo-galvanic effect, is predicted to depend only on fundamental constants. The conditions to observe quantization are non-universal, and depend on material parameters and the incident frequency. In this work, we perform terahertz emission spectroscopy with tunable photon energy from 0.2 –1.1 eV in the chiral topological semimetal CoSi. We identify a large longitudinal photocurrent peaked at 0.4 eV reaching ~550 μ A/V 2 , which is much larger than the photocurrent in any chiral crystal reported in the literature. Using first-principles calculations we establish that the peak originates only from topological band crossings, reaching 3.3 ± 0.3 in units of the quantization constant. Our calculations indicate that the quantized circular photo-galvanic effect is within reach in CoSi upon doping and increase of the hot-carrier lifetime. The large photo-conductivity suggests that topological semimetals could potentially be used as novel mid-infrared detectors.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Enhancing the Faradaic efficiency of solid oxide electrolysis cells: progress and perspective

Abstract To reduce global warming, many countries are shifting to sustainable energy production systems. Solid oxide electrolysis cells (SOECs) are being considered due to their high hydrogen generation efficiency. However, low faradaic efficiency in scaling SOEC technology affects costs and limits large-scale adoption of hydrogen as fuel. This review covers SOECs’ critical aspects: current state-of-the-art anode, cathode, and electrolyte materials, operational and materials parameters affecting faradaic efficiency, and computational modeling techniques to resolve bottlenecks affecting SOEC faradaic efficiency.

Gaikwad, Prashik S. (ORCID:0000000179510115)↗
DOE OSTI2020

Electron and hole mobility of rutile GeO 2 from first principles: An ultrawide-bandgap semiconductor for power electronics

Rutile germanium dioxide (r-GeO 2 ) is a recently predicted ultrawide-bandgap semiconductor with potential applications in high-power electronic devices, for which the carrier mobility is an important material parameter that controls the device efficiency. We apply first-principles calculations based on density functional and density functional perturbation theory to investigate carrier-phonon coupling in r-GeO 2 and predict its phonon-limited electron and hole mobilities as a function of temperature and crystallographic orientation. The calculated carrier mobilities at 300 K are μ elec , ⊥ c → = 244 cm 2 V –1 s –1 , μ elec , ∥ c → = 377 cm 2 V –1 s –1 , μ hole , ⊥ c → = 27 cm 2 V –1 s –1 , and μ hole , ∥ c → = 29 cm 2 V –1 s –1 . At room temperature, carrier scattering is dominated by the low-frequency polar-optical phonon modes. The predicted Baliga figure of merit of n -type r-GeO 2 surpasses several incumbent semiconductors such as Si, SiC, GaN, and β -Ga 2 O 3 , demonstrating its superior performance in high-power electronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Effects of 63 MeV proton irradiation on the performance of MWIR InGaAs/InAsSb nBn photodetectors

An investigation into the effects of 63 MeV proton irradiation on high-sensitivity mid-wave infrared InGaAs/InAsSb nBn devices is performed. Three different structures with various absorber region doping profiles are irradiated and characterized to assess their impact on performance degradation. Minority carrier lifetime is measured using time-resolved photoluminescence and lifetime damage factors are assessed. The majority carrier concentration is determined via capacitance–voltage measurements and dopant introduction rates are calculated. An analysis of dark current density is performed using these material parameters, revealing a reduction in mobility with proton fluence and the emergence of a proton-induced trap energy level. Quantum efficiency is calculated at each proton fluence, and quantum efficiency damage factors show that the graded doping structure exhibits the least reduction of quantum efficiency with dose, attributed to its effective mobility enhancement. Conclusively, detector sensitivity, assessed via shot-noise limited noise-equivalent irradiance, shows that the graded doping structure is the least susceptible to high energy proton irradiation-induced performance degradation.

Physics↗
DOE OSTI2024

Direct measurement of microwave loss in Nb films for superconducting qubits

Niobium films are a key component in modern two-dimensional superconducting qubits, yet their contribution to the total qubit decay rate is not fully understood. The presence of different layers of materials and interfaces makes it difficult to identify the dominant loss channels in present two-dimensional qubit designs. In this paper, we present the study that directly correlates measurements of RF losses in such films to material parameters by investigating a high-power impulse magnetron sputtered (HiPIMS) film atop a three-dimensional niobium superconducting radio frequency (SRF) resonator. By using a 3D SRF structure, we are able to isolate the niobium film loss from other contributions. Our findings indicate that microwave dissipation in the HiPIMS-prepared niobium films, within the quantum regime, resembles that of record-high intrinsic quality factor of bulk niobium SRF cavities, with lifetimes extending into seconds. Microstructure and impurity level of the niobium film do not significantly affect the losses. These results set the scale of microwave losses in niobium films and show that niobium losses do not dominate the observed coherence times in present two-dimensional superconducting qubit designs, instead highlighting the dominant role of the dielectric oxide in limiting the performance. We can also set a bound for when niobium film losses will become a limitation for qubit lifetimes.

Abdisatarov, B.↗
DOE OSTI2024

Role of mechanical stress localizations on the radiation hardness of AlGaN/GaN high electron mobility transistors

Multi-material, multi-layered systems such as AlGaN/GaN high electron mobility transistors (HEMTs) contain residual mechanical stresses that arise from sharp contrasts in device geometry and materials parameters. These stresses, which can be either tensile or compressive, are difficult to detect and eliminate because of their highly localized nature. We propose that their high-stored internal energy makes potential sites for defect nucleation sites under radiation, particularly if their locations coincide with the electrically sensitive regions of a transistor. In this study, we validate this hypothesis with molecular dynamic simulation and experiments exposing both pristine and annealed HEMTS to 2.8 MeV Au +3 irradiation. Our unique annealing process uses mechanical momentum of electrons, also known as the electron wind force (EWF) to mitigate the residual stress at room temperature. High-resolution transmission electron microscopy and cathodoluminescence spectra reveal the reduction of point defects and dislocations near the two-dimensional electron gas region of EWF-treated devices compared to pristine devices. The EWF-treated HEMTs showed relatively higher resilience with approximately 10% less degradation of drain saturation current and ON-resistance and 5% less degradation of peak transconductance. Both mobility and carrier concentration of the EWF-treated devices were less impacted compared to the pristine devices. Our results suggest that the lower density of nanoscale stress localization contributed to the improved radiation tolerance of the EWF-treated devices. Intriguingly, the EWF is found to modulate the defect distribution by moving the defects to electrically less sensitive regions in the form of dislocation networks, which act as sinks for the radiation induced defects and this assisted faster dynamic annealing.

AlGaN/GaN HEMTs↗
DOE OSTI2024

Properties of Nb x Ti (1–x) N thin films deposited on 300 mm silicon wafers for upscaling superconducting digital circuits

Scaling superconducting digital circuits requires fundamental changes in the current material set and fabrication process. The transition to 300 mm wafers and the implementation of advanced lithography are instrumental in facilitating mature CMOS processes, ensuring uniformity, and optimizing the yield. Here, this study explores the properties of Nb x Ti (1–x) N films fabricated by magnetron DC sputtering on 300 mm Si wafers. As a promising alternative to traditional Nb in device manufacturing, Nb x Ti (1–x) N offers numerous advantages, including enhanced stability and scalability to smaller dimensions, in both processing and design. As a ternary material, Nb x Ti (1–x) N allows engineering material parameters by changing deposition conditions. The engineered properties can be used to modulate device parameters through the stack and mitigate failure modes. We report characterization of Nb x Ti (1–x) N films at less than 2% thickness variability, 2.4% T c variability and 3% composition variability. Film resistivity (140–375 Ωcm) shows a strong correlation with the film oxygen content, while the critical temperature T c (4.6 K–14.1 K) is strongly affected by film stoichiometry and its microstructure has only a moderate effect on modifying T c . Our results offer insights about the interplay between film stoichiometry, film microstructure and critical temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Spin-Transfer-Torque Oscillator with an Antiferromagnetic Exchange-Coupled Composite Free Layer

We present an antiferromagnetically exchange-coupled composite (soft and hard layers) spin torque oscillator (AF-ECC STO) and demonstrate its operation via both analytical and micromagnetic modeling. The operation exploits the exchange field due to the antiferromagnetic coupling between soft and hard sublayers of the free layer as well as on the easy-plane anisotropy of the soft sublayer. Optimized AF-ECC STO structures can generate large-amplitude magnetization oscillations, which can be tuned over a broad frequency range with precessions mostly generated by the soft layer. We demonstrate that the AF-ECC STO structure offers flexibility in current control of the oscillation frequency and magnetization angle for realistic material parameters.

42 ENGINEERING↗
DOE OSTI2024

MgB$_{2}$ Coating by HPCVD for 1.3-GHz Superconducting RF Cavities

While MgB 2 possesses promising material parameters for SRF cavities with higher Q, higher gradient, and higher operation temperatures than Nb cavities, such cavity properties have not been demonstrated using MgB 2 . As part of a continuing effort to fabricate MgB 2 -coated SRF cavities by hybrid physical chemical vapor deposition (HPCVD), we present here an HPCVD system design for coating the inside wall of 1.3-GHz copper cavities with MgB 2 . The cavity is heated using a pair of clamshell resistive heaters that directly contact the cavity body. Here, the new heater design is more compact and requires less power to reach the deposition temperature (~500°C for MgB 2 deposition on copper.) Preliminary test of MgB 2 films grown on small copper substrates, mounted at different locations on the cavity, shows T c of 28.4 ~ 34.3 K, measured by AC susceptibility.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Characterizing and Modeling the Influence of Geometry on the Performance of Superconducting Nanowire Cryotrons

The scaling of superconducting nanowire detectors to larger arrays is often limited by room-temperature-readout cabling. Cryogenic integrated circuits constructed from nanowire cryotrons, or nanocryotrons, can address this limitation by performing signal processing on chip. In this study, we characterize key performance metrics of the nanocryotron to elucidate its potential as a logical element in cryogenic integrated circuits and develop an electro-thermal model to connect material parameters with device performance. We find that the performance of the nanocryotron depends on the device geometry, and trade-offs are associated with optimizing the gain, jitter, and energy dissipation. Here, we demonstrate that nanocryotrons fabricated on niobium nitride can achieve a grey zone less than 210 nA wide for a 5 ns long input pulse corresponding to a maximum achievable gain of 48 dB, an energy dissipation of less than 20 aJ per operation, and a jitter of less than 60 ps.

Superconductor↗
DOE OSTI2023

Burst Pressure Solutions of Thin and Thick-Walled Cylindrical Vessels

Pressure vessels (PVs) are widely used in the energy industry. Accurate burst pressure is critical to structural design and safe operation for both thin and thick-walled PVs. The traditional strength theories utilized a single-parameter material property, such as the yield stress or the ultimate tensile stress (UTS) to develop failure models for determining the yield or ultimate pressure carrying capacity in the PV design. The UTS-based Barlow formula is a typical burst pressure model developed from the Tresca strength theory that provides the basis for developing regulation rules and failure models for different industry design codes, such as ASME BPVC, ASME B31.3, and ASME B31G, among others. In order to reduce the conservatism of the Tresca strength model, ASME BPVC recently adapted failure models developed from the von Mises strength theory for the PV design and analysis. It has been commonly accepted that the burst pressure of pipelines depends on the UTS and strain hardening exponent, n, of the pipeline steel. An average shear stress yield theory was thus developed, and the Zhu-Leis solution of burst pressure was obtained as a function of UTS and n for thin-walled line pipes. Experiments showed that the Zhu-Leis solution provides an accurate, reliable prediction of burst pressure for defect-free thin-walled pipes. In order to extend the Zhu–Leis solution to thick-walled cylindrical PVs, this paper defined three new flow stresses, modified the traditional strength theories, and obtained three new burst pressure solutions that are valid for both thin and thick-walled cylindrical vessels. The proposed flow stresses are able to describe the tensile strength and the plastic flow response of PVs for a strain hardening steel. The associated strength theories were then developed in terms of the Tresca, von Mises, and Zhu-Leis yield criteria. From these new strength theories, three burst pressure solutions were obtained for thick-walled cylinders, where the von Mises solution is an upper bound prediction, the Tresca solution is a lower bound prediction, and the Zhu-Leis solution is an intermediate prediction of burst pressure for thick-walled cylinders. Lastly, the proposed burst pressure solutions were evaluated and validated by two large datasets of full-scale burst tests for thick-walled tubes and for thin-walled pipes.

42 ENGINEERING↗