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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Assessing exchange-correlation functionals for elasticity and thermodynamics of α - ZrW 2 O 8 : A density functional perturbation theory study

Elastic and thermodynamic properties of negative thermal expansion (NTE) αα-ZrW2O8 have been calculated using PBEsol and PBE exchange-correlation functionals within the framework of density functional perturbation theory (DFPT). Measured elastic constants are reproduced within ~2% with PBEsol and 6% with PBE. The thermal evolution of the Grüneisen parameter computed within the quasi-harmonic approximation exhibits negative values below the Debye temperature, consistent with observation. The standard molar heat capacity is predicted to be C $O\atop{P}$=192.2 and 193.8 J mol -1 K -1 with PBEsol and PBE, respectively. These results suggest superior accuracy of DFPT/PBEsol for studying the lattice dynamics, elasticity and thermodynamics of NTE materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Stress and strain relaxation in magnesium AZ31 rolled plate: In-situ neutron measurement and elastic viscoplastic polycrystal modeling

Continuous mechanical tests with strain holds (stress relaxation) and with stress holds (strain relaxation) are performed simultaneously with in-situ neutron measurements to analyze the mechanisms of stress and strain relaxation in Mg AZ31 rolled plate. A dislocation activity based constitutive model, accounting for internal stress statistical distributions, is proposed and implemented into an elastic viscoplastic self-consistent (EVPSC) framework to simultaneously describe both stress and strain relaxation. The model captures the experimental data in terms of macroscopic stress strain curves, evolution of stress and strain during holding, as well as evolution of the internal elastic strains. Model results indicate that the magnitude of the stress relaxed during strain holding is dependent on both, the magnitude of the flow stress and the spread of the resolved shear stress distribution. The magnitude of strain accumulated during stress holding is, on the other hand, dependent on the magnitude of the hardening rate and on the spread of the resolved shear stress distribution. Furthermore, the internal elastic strains are directly correlated with the stress state, and hence the stress relaxation during strain holds has a greater influence on the lattice strains than strain relaxation during stress holds.

36 MATERIALS SCIENCE↗
DOE OSTI2017

An improved rotated staggered-grid finite-difference method with fourth-order temporal accuracy for elastic-wave modeling in anisotropic media

The rotated staggered-grid (RSG) finite-difference method is a powerful tool for elastic-wave modeling in 2D anisotropic media where the symmetry axes of anisotropy are not aligned with the coordinate axes. We develop an improved RSG scheme with fourth-order temporal accuracy to reduce the numerical dispersion associated with prolonged wave propagation or a large temporal step size. The high-order temporal accuracy is achieved by including high-order temporal derivatives, which can be converted to high-order spatial derivatives to reduce computational cost. Dispersion analysis and numerical tests show that our method exhibits very low temporal dispersion even with a large temporal step size for elastic-wave modeling in complex anisotropic media. Using the same temporal step size, our method is more accurate than the conventional RSG scheme. In conclusion, our improved RSG scheme is therefore suitable for prolonged modeling of elastic-wave propagation in 2D anisotropic media.

58 GEOSCIENCES↗
DOE OSTI2015

A statistical analysis of the elastic distortion and dislocation density fields in deformed crystals

The statistical properties of the elastic distortion fields of dislocations in deforming crystals are investigated using the method of discrete dislocation dynamics to simulate dislocation structures and dislocation density evolution under tensile loading. Probability distribution functions (PDF) and pair correlation functions (PCF) of the simulated internal elastic strains and lattice rotations are generated for tensile strain levels up to 0.85%. The PDFs of simulated lattice rotation are compared with sub-micrometer resolution three-dimensional X-ray microscopy measurements of rotation magnitudes and deformation length scales in 1.0% and 2.3% compression strained Cu single crystals to explore the linkage between experiment and the theoretical analysis. The statistical properties of the deformation simulations are analyzed through determinations of the Nye and Kr ner dislocation density tensors. The significance of the magnitudes and the length scales of the elastic strain and the rotation parts of dislocation density tensors are demonstrated, and their relevance to understanding the fundamental aspects of deformation is discussed.

3D X-ray microscopy↗
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 OSTI2018

Analysis of the structural, electronic, elastic and thermodynamic properties of CuAl2X4 (X = O, S) spinel structure

Highlights: • Fundamental properties of CuAl{sub 2}X{sub 4} (X = O, S) aluminate spinels have been investigated. • The pressure dependence of the elastic constants C{sub ij} can be successfully fit by a straight line. • CuAl{sub 2}X{sub 4} (X = O, S) compounds are mechanically stable at ambient conditions. • Temperature and pressure dependences of some macroscopic parameters are achieved. - Abstract: The structural, electronic, elastic and thermodynamic properties of oxo- and thio-spinels have been predicted based on the ultrasoft pseudo-potential scheme as implemented in the CASTEP code. The exchange-correlation potential was treated within the generalized gradient approximation (GGA-PBE). The calculated structural parameters such as lattice constants and internal parameters are in good agreement with the available experimental data. The ground state electronic band structure revealed that CuAl{sub 2}X{sub 4} (XO, S) spinels are direct band gap semiconductors with a transition along Γ-Γ symmetry points. The calculated values of elastic constants satisfy the Born criteria at ambient conditions and confirm that the spinel structures of CuAl{sub 2}O{sub 4} and CuAl{sub 2}S{sub 4} are mechanically stable. The thiospinel structure may have a phase transition under pressure, due to the negative value of C{sub 44}. The influence of temperature and pressure on macroscopic characteristics of CuAl{sub 2}O{sub 4} and CuAl{sub 2}S{sub 4} compounds was estimated using the quasi-harmonic Debye model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Resonance contributions to radiative corrections in charged-current elastic (anti)neutrino-nucleon scattering at GeV energies

We present the first evaluation of virtual resonance contributions to the charged-current elastic (anti)neutrino-nucleon scattering at GeV energies, focusing on the dominant Δ(1232) resonance. We approximate the vector part of the N → Δ transition by the leading magnetic dipole term. Our results for the cross-section corrections at fixed neutrino energy indicate the permille-level contribution of resonance intermediate states to the elastic and radiative scattering cross sections. This calculation exhibits the expected infrared behavior of the invariant amplitudes and unpolarized cross sections. Our findings provide important insights into inelastic excitations in the charged-current elastic (anti)neutrino-nucleon scattering at GeV energies.

Electroweak interaction↗
DOE OSTI2017

Nanoindentation study of electrodeposited Ag thin coating: An inverse calculation of anisotropic elastic-plastic properties

A new inverse method was proposed to calculate the anisotropic elastic-plastic properties (flow stress) of thin electrodeposited Ag coating utilizing nanoindentation tests, previously reported inverse method for isotropic materials and three-dimensional (3-D) finite element analyses (FEA). Indentation depth was ~4% of coating thickness (~10 μm) to avoid substrate effect and different indentation responses were observed in the longitudinal (L) and the transverse (T) directions. The estimated elastic-plastic properties were obtained in the newly developed inverse method by matching the predicted indentation responses in the L and T directions with experimental measurements considering indentation size effect (ISE). The results were validated with tensile flow curves measured from free-standing (FS) Ag film. The current method can be utilized to characterize the anisotropic elastic-plastic properties of coatings and to provide the constitutive properties for coating performance evaluations.

Cheng, Guang (ORCID:0000000268604420)↗
DOE OSTI2024

Correlated Displacement of Dynamic Elastic Dipoles Produces Nonclassical Electrostriction in Zr-Doped Ceria

By combining experimental data with density functional theory-based ab initio molecular dynamics modeling, this work provides evidence that nonclassical electrostriction in isovalent Zr-doped ceria is due to the correlated anharmonic motion of dynamic elastic dipoles associated with multiple [ZrO 8 ]-local bonding units with a high Zr concentration (Zr 0.1 Ce 0.9 O 2 ). Introduction of 0.5 mol % trivalent or divalent codopants (Sc, Yb, La, or Ca) reduces the longitudinal electrostriction strain coefficient by more than a factor of 10, produces a 3-fold decrease in the relative dielectric permittivity, and increases the elastic modulus. Since these changes depend neither on the radius nor on the valency of the codopant, we conclude that the responsible species are charge-compensating oxygen vacancies (VO). For trivalent dopants (Do 0.005 Zr 0.1 Ce 0.895 O 1.9975 ), oxygen vacancies are present at a concentration ratio 1:40 with respect to Zr, giving, for random distribution, a characteristic interaction distance of ≤2.3 unit cells (1.2 nm). Oxygen vacancies participate in [ZrO 7 -V O ] local bonding units, disrupting the correlated dynamic displacements of the connected [ZrO 8 ]-local bonding units. Finally, such correlated motion of dynamic elastic dipoles may also explain the exponential increase in the longitudinal electrostriction strain coefficient with an increase in Zr concentration to <0.2 mole fraction and must be taken into account for further development of nonclassical electrostrictors based on Zr-doped ceria.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Elastic Properties of the Solid Electrolyte Li7La3Zr2O12 (LLZO)

The oxide known as LLZO, with nominal composition Li 7 La 3 Zr 2 O 12 , is a promising solid electrolyte for Li-based batteries due to its high Li-ion conductivity and chemical stability with respect to lithium. Solid electrolytes may also enable the use of metallic Li anodes by serving as a physical barrier that suppresses dendrite initiation and propagation during cycling. Prior linear elasticity models of the Li electrode/solid electrolyte interface suggest that the stability of this interface is highly dependent on the elastic properties of the solid separator. For example, dendritic suppression is predicted to be enhanced as the electrolyte s shear modulus increases. In the present study a combination of first-principles calculations, acoustic impulse excitation measurements, and nanoindentation experiments are used to determine the elastic constants and moduli for highconductivity LLZO compositions based on Al and Ta doping. The calculated and measured isotropic shear moduli are in good agreement and fall within the range of 56-61 GPa. These values are an order of magnitude larger than that for Li metal and far exceed the minimum value ( 8.5 GPa) believed to be necessary to suppress dendrite initiation. These data suggest that LLZO exhibits sufficient stiffness to warrant additional development as a solid electrolyte for Li batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Economic Analysis of Condition-Monitoring-Based Predictive Maintenance in Power Plants under Market Elasticity

Condition-monitoring-based predictive maintenance can increase the power plant availability by preventing forced outages. However, the actual on-stream time depends on market elasticity and dynamics, which are affected by cost and penetration of other power generation technologies. This paper develops a systematic approach for the economic analysis of investment in condition monitoring technologies with due consideration of market elasticity. Focus is on corrosion monitoring in coal-fired power plants (CFFPs) since corrosion in high-temperature coal-fired boilers is a leading cause of equipment failure. Investment in sensor networks for measuring corrosion and operating conditions like metal temperature and concentrations of O 2 and SO 2 is investigated. The unscented Kalman filter is used to estimate corrosion in the waterwall section of the boiler under multiple sensor networks. Electricity produced by CFPPs in the future in the U.S. due to changes in availability under market elasticity is studied. Sensitivity of the incremental net present value to factors like the number, type, and cost of sensors is analyzed.

Electrochemistry↗
DOE OSTI2015

Elasticity and Inverse Temperature Transition in Elastin

Structurally, elastin is protein and biomaterial that provides elasticity and resilience to a range of tissues. This work provides insights into the elastic properties of elastin and its peculiar inverse temperature transition (ITT). These features are dependent on hydration of elastin and are driven by a similar mechanism of hydrophobic collapse to an entropically favorable state. Moreover, when using neutron scattering, we quantify the changes in the geometry of molecular motions above and below the transition temperature, showing a reduction in the displacement of water-induced motions upon hydrophobic collapse at the ITT. Finally, we measured the collective vibrations of elastin gels as a function of elongation, revealing no changes in the spectral features associated with local rigidity and secondary structure, in agreement with the entropic origin of elasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Mechanism of Spontaneous Blebbing Motion of an Oil–Water Interface: Elastic Stress Generated by a Lamellar–Lamellar Transition

A quaternary system composed of surfactant, cosurfactant, oil, and water showing spontaneous motion of the oil-water interface-under far-from-equilibrium condition is studied in order to understand nanometer-scale structures and their roles in spontaneous motion. We characterize the interfacial motion by the repetitive. extension and retraction of spherical protrusions at the interface, i.e, blebbing motion. During, the, blebbing motion, elastic aggregates are accumulated, which were characterized as surfactant lamellar structures with mean repeat distances d of 25 to 40 nm. The relationship between the structure formation and, the dynamics of the interfacial motion is still unclear. In the present study, we find that a new lamellar structure with d larger than. 80 run is formed at. the blebbing oil-water interface,. while the resultant elastic aggregates, which are the one reported before, have a lamellar structure with smaller d (25 to 40 nm). Such transition of lamellar structures from the larger d to smaller d is induced by a penetration of surfactants from an aqueous phase into the aggregates. We propose a model in which elastic stress generated by the transition-drives the blebbing motion at the interface. These results explain the link between nanometer-scale transition of lamellar structure and millimeter-scale dynamics at an oil water interface.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Nonuniversal Coupling of Cage Scale Hopping and Collective Elastic Distortion as the Origin of Dynamic Fragility Diversity in Glass-Forming Polymer Liquids

Here, we formulate a theoretical mechanism for the physical origin of the massive dynamic fragility range observed in long chain glass-forming polymer melts within the context of the force-level elastically collective nonlinear Langevin equation theory of coupled local nonlocal activated segmental relaxation. The hypothesis involves how the cage scale barrier hopping process on the three Kuhn segment length scale is quantitatively coupled to the longer range collective elastic distortion required to sterically allow large-amplitude events to occur. The key nonuniversal aspect is proposed to be an effective microscopic jump distance, a dynamical quantity associated with the activation barrier, which is influenced by nanometer-scale conformational transition physics and monomer chemistry. Furthermore, by introducing a single numerical factor that breaks the universality of the jump distance in our mapping of polymers to liquids of disconnected Kuhn-sized hard spheres, one can account rather well, and simultaneously, for the vitrification temperatures and dynamic fragilities of 17 polymer liquids of diverse chemistry. The very low fragilities of polyisobutylene (PIB) and polyethylene are suggested to be a consequence of suppression of the collective elastic distortion effect. The large fragility variations displayed by polymeric materials appears special to long chain melts, consistent with their absence in molecular and oligomer liquids. Connections between cooperativity and fragility are identified. The theory very accurately captures segmental relaxation time experimental data for PIB, polypropylene, and polycarbonate melts over 11 13 decades. Our present work sets the stage for attempting to understand the failure of time temperature superposition in the deeply supercooled regime.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Preseismic Fault Creep and Elastic Wave Amplitude Precursors Scale With Lab Earthquake Magnitude for the Continuum of Tectonic Failure Modes

Tectonic faults fail in a continuum of modes from slow earthquakes to elastodynamic rupture. Precursory variations in elastic wavespeed and amplitude, interpreted as indicators of imminent failure, have been observed in limited natural settings and lab experiments where they are thought to arise from contact rejuvenation and microcracking within and around the fault zone. However, the physical mechanisms and connections to fault creep are poorly understood. Here we vary loading stiffness during frictional shear to generate a range of slip modes and measure fault zone properties using transmitted elastic waves. We find that elastic wave amplitudes show clear changes before fault failure. The temporal onset of amplitude reduction scales with lab earthquake magnitude and the magnitude of this reduction varies with fault slip. Our data provide clear evidence of precursors to lab earthquakes and suggest that continuous seismic monitoring could be useful for assessing fault state and seismic hazard potential.

58 GEOSCIENCES↗
DOE OSTI2019

High-order elastic multipoles as colloidal atoms

Achieving and exceeding diversity of colloidal analogs of chemical elements and molecules as building blocks of matter has been the central goal and challenge of colloidal science ever since Einstein introduced the colloidal atom paradigm. Recent advances in colloids assembly have been achieved by exploiting the machinery of DNA hybridization but robust physical means of defining colloidal elements remain limited. Here we introduce physical design principles allowing us to define high-order elastic multipoles emerging when colloids with controlled shapes and surface alignment are introduced into a nematic host fluid. Combination of experiments and numerical modeling of equilibrium field configurations using a spherical harmonic expansion allow us to probe elastic multipole moments, bringing analogies with electromagnetism and a structure of atomic orbitals. We illustrate that, at least in view of the symmetry of the “director wiggle wave functions,” diversity of elastic colloidal atoms can far exceed that of known chemical elements.

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

A molecular design approach towards elastic and multifunctional polymer electronics

Next-generation wearable electronics require enhanced mechanical robustness and device complexity. Besides previously reported softness and stretchability, desired merits for practical use include elasticity, solvent resistance, facile patternability and high charge carrier mobility. Here, we show a molecular design concept that simultaneously achieves all these targeted properties in both polymeric semiconductors and dielectrics, without compromising electrical performance. This is enabled by covalently-embedded in-situ rubber matrix (iRUM) formation through good mixing of iRUM precursors with polymer electronic materials, and finely-controlled composite film morphology built on azide crosslinking chemistry which leverages different reactivities with C–H and C=C bonds. The high covalent crosslinking density results in both superior elasticity and solvent resistance. When applied in stretchable transistors, the iRUM-semiconductor film retained its mobility after stretching to 100% strain, and exhibited record-high mobility retention of 1 cm 2 V -1 s -1 after 1000 stretching-releasing cycles at 50% strain. The cycling life was stably extended to 5000 cycles, five times longer than all reported semiconductors. Furthermore, we fabricated elastic transistors via consecutively photo-patterning of the dielectric and semiconducting layers, demonstrating the potential of solution-processed multilayer device manufacturing. The iRUM represents a molecule-level design approach towards robust skin-inspired electronics.

42 ENGINEERING↗
DOE OSTI2024

Anomalous temperature dependence of elastic limit in metallic glasses

Abstract Understanding the atomistic mechanisms of inelastic deformation in metallic glasses (MGs) remains challenging due to their amorphous structure, where local carriers of plasticity cannot be easily defined. Using molecular dynamics (MD) simulations, we analyzed the onset of inelastic deformation in CuZr MGs, specifically the temperature dependence of the elastic limit, in terms of localized shear transformation (ST) events. We find that although the ST events initiate at lower strain with increasing temperature, the elastic limit increases with temperature in certain temperature ranges. We explain this anomalous behavior through the framework of an energy-strain landscape (ESL) constructed from high-throughput strain-dependent energy barrier calculations for the ST events identified in the MD simulations. The ESL reveals that the anomalous behavior is caused by the transition of ST events from irreversible to reversible with increasing temperature. An analytical formulation is developed to predict this transition and the temperature dependence of the elastic limit.

36 MATERIALS SCIENCE↗