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At least 1,369 records · Page 76

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DOE OSTI2025

The influence of cooling rates on strain phase diagrams and domain structures of ferroelectric thin films: A case study of PbTiO 3

Strain engineering has been established as an effective approach to control phase equilibria, domain configurations, and functional properties of ferroelectric thin films. Temperature-strain phase diagrams have been used as powerful tools for providing insights into strain engineering. However, almost all existing phase diagrams established using the phase-field approach assume quenching conditions without considering actual cooling rates during the post-deposition annealing process of ferroelectric thin films. Within this work, we systematically investigate the influence of cooling rates on domain structures and the strain-phase diagram of ferroelectric thin films using phase-field simulations, taking PbTiO 3 thin films as a model system. We found that both the position of phase boundaries in the strain phase diagrams and the domain morphology are significantly influenced by the cooling rates. It is revealed that while the paraelectric-ferroelectric phase boundary remains invariant, the phase boundaries between single-phase and multi-phase regions tend to shift toward the corresponding multi-phase region as the cool rate reduces. Slow cooling generally leads to more ordered domain structures with increased domain size. Using the obtained equilibrium domain structures, we calculated effective thermal conductivities and found significant variations that can be tuned by the cooling rates. In conclusion, this work reveals an underexplored yet critical impact of cooling rates on phase equilibria and domain structures in ferroelectric thin films, which may inspire further fine-tuning of domains and domain walls in low-dimensional ferroelectrics for multifunctional applications.

Domain structures↗

DOE OSTI2022

Nanoscale Control of Polar Surface Phases in Layered van der Waals CuInP 2 S 6

Antiferroelectric (AFE) materials, in which alternating dipole moments cancel out to a zero net macroscopic polarization, can be used for high-density energy storage and memory applications. The AFE phase can exist in bulk CuInP 2 Se 6 , CuBiP 2 S 6 , and a few other transition-metal thiophosphates below 200 K. The required low temperature poses challenges for practical applications. In this work, we report the coexistence of ferrielectric (FE) states and a stable surface phase that does not show piezoelectric response (“zero-response phase”) in bulk CuInP 2 S 6 at room temperature. Using piezoresponse force microscopy (PFM) tomographic imaging together with density functional theory, we find that direct and alternating voltages can locally and stably convert FE to zero-response phases and vice versa. While PFM loops show pinched hystereses reminiscent of antiferroelectricity, PFM tomography reveals that the zero-response areas form only on top of the FE phase in which the polarization vector is pointing up. Theoretical calculations suggest that the zero-response phase may correspond to AFE ordering where stacked CuInP 2 S 6 layers have alternating polarization orientations thereby leading to a net-zero polarization. Consistent with experimental findings, theory predicts that the FE polarization pointing down is robust up to the top surface, whereas FE polarization pointing up energetically favors the formation of an AFE surface layer, whose thickness is likely to be sensitive to local strains. AFE order is likely to be more robust against detrimental size effects than polar order, therefore providing additional opportunities to create multifunctional heterostructures with 2D electronic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2013

DNS, Enstrophy Balance, and the Dissipation Equation in a Separated Turbulent Channel Flow

The turbulent flows through a plane channel and a channel with a constriction (2-D hill) are numerically simulated using DNS and RANS calculations. The Navier-Stokes equations in the DNS are solved using a higher order kinetic energy preserving central schemes and a fifth order accurate upwind biased WENO scheme for the space discretization. RANS calculations are performed using the NASA code CFL3D with the komega SST two-equation model and a full Reynolds stress model. Using DNS, the magnitudes of different terms that appear in the enstrophy equation are evaluated. The results show that the dissipation and the diffusion terms reach large values at the wall. All the vortex stretching terms have similar magnitudes within the buffer region. Beyond that the triple correlation among the vorticity and strain rate fluctuations becomes the important kinematic term in the enstrophy equation. This term is balanced by the viscous dissipation. In the separated flow, the triple correlation term and the viscous dissipation term peak locally and balance each other near the separated shear layer region. These findings concur with the analysis of Tennekes and Lumley, confirming that the energy transfer terms associated with the small-scale dissipation and the fluctuations of the vortex stretching essentially cancel each other, leaving an equation for the dissipation that is governed by the large-scale motion.

Balakumar, Ponnampalam↗

DOE OSTI2021

Peptide nucleic acid Hoogsteen strand linker design for major groove recognition of DNA thymine bases

Sequence-specific targeting of double-stranded DNA and non-coding RNA via triple-helix-forming peptide nucleic acids (PNAs) has attracted considerable attention in therapeutic, diagnostic and nanotechnological fields. An E-base (3-oxo-2,3-dihydropyridazine), attached to the polyamide backbone of a PNA Hoogsteen strand by a side-chain linker molecule, is typically used in the hydrogen bond recognition of the 4-oxo group of thymine and uracil nucleic acid bases in the major groove. We report on the application of quantum chemical computational methods, in conjunction with spatial constraints derived from the experimental structure of a homopyrimidine PNA·DNA-PNA hetero-triplex, to investigate the influence of linker flexibility on binding interactions of the E-base with thymine and uracil bases in geometry-optimised model systems. Hydrogen bond formation between the N2 E-base atom and target pyrimidine base 4-oxo groups in model systems containing a β-alanine linker (J Am Chem Soc 119:11116, 1997) was found to incur significant internal strain energy and the potential disruption of intra-stand aromatic base stacking interactions in an oligomeric context. Additionally, in geometry-optimised model systems containing a 3-trans olefin linker (Bioorg Med Chem Lett 14:1551, 2004) the E-base swung out away from the target pyrimidine bases into the solvent. These findings are in qualitative agreement with calorimetric measurements in hybridisation experiments at T–A and U–A inversion sites. In contrast, calculations on a novel 2-cis olefin linker design indicate that it could permit simultaneous E-base hydrogen bonding with the thymine 4-oxo group, circumvention and solvent screening of the thymine 5-methyl group, and maintenance of triplex intra-stand base stacking interactions.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Phase field dislocation dynamics formulation coupled with Fourier based micromechanics solver and its application to grain boundary–dislocation interactions

A new phase field dislocation dynamics (PFDD) formulation for homogeneous and heterogeneous materials is presented, which couples micromechanical solvers and the time-dependent Ginzburg–Landau equation. The strain fields are obtained from the micromechanical solver by solving the Lippmann–Schwinger equation and then used to define energy terms to model the evolution of the dislocations. Grain boundary (GB)–dislocation interactions are studied using the coupled PFDD formulation and by describing GBs as inclusions. GB energy and stiffness tensors are computed from molecular statics simulations, and a newly proposed lattice energy term that is dependent on the GB energy is considered in the calculations. Interaction of a screw dislocation with minimum energy and metastable states of low and high angle ⟨110⟩ symmetric tilt grain boundaries are studied. We show good agreement between predictions from our PFDD formulation and molecular dynamics simulations of grain boundary–dislocation interactions.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Platinum-like HER onset in a GNR/MoS 2 quantum dot heterostructure through curvature-dependent electron density reconfiguration

Tailoring the curvature-directed lattice strain in GNRs along with optimal surface anchoring of molybdenum disulfide (MoS 2 ) quantum dots (QDs) can lead to a unique heterostructure with Pt-like HER activity (onset potential –60 mV). The curvature-induced electronic charge redistribution at the curved region in the graphene nanoribbons allows a facile GNR-MoS 2 interfacial charge transfer in the heterostructure, making the interfacial sulfur (S) more active towards the HER. Finally, the density functional theory (DFT) calculations confirmed electronically activated interfacial S-based catalytic centers in the curved GNR-based heterostructure leading to Pt-like HER activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Atomic structure and Mott nature of the insulating charge density wave phase of 1T-TaS 2

Here, using x-ray pair distribution function (PDF) analysis and computer modeling, we explore structure models for the complex charge density wave (CDW) phases of layered 1T-TaS 2 that both well capture their atomic-level features and are amenable to electronic structure calculations. The models give the most probable position of constituent atoms in terms of 3D repetitive unit cells comprising a minimum number of Ta–S layers. Structure modeling results confirm the emergence of star-of-David (SD) like clusters of Ta atoms in the high-temperature incommensurate (IC) CDW phase and show that, contrary to the suggestions of recent studies, the low-temperature commensurate (C) CDW phase expands upon cooling thus reducing lattice strain. The C-CDW phase is also found to preserve the stacking sequence of Ta–S layers found in the room temperature, nearly commensurate (NC) CDW phase to a large extent. DFT based on the PDF refined model shows that bulk C-CDW 1T-TaS 2 also preserves the insulating state of individual layers of SD clusters, favoring the Mott physics description of the metal-to-insulator (NC-CDW to C-CDW) phase transition in 1T-TaS 2 . Our work highlights the importance of using precise crystal structure models in determining the nature of electronic phases in complex materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2007

1st Order Modeling of a SAW Delay Line using MathCAD(Registered)

To aid in the development of SAW sensors for Integrated Vehicle Health Monitoring applications, a first order model of a SAW Delay line has been created using MathCadA. The model implements the Impulse Response method to calculate the frequency response, impedance, and insertion loss. This paper presents the model and the results from the model for a SAW delay line design. Integrated Vehicle Health Monitoring (IVHM) of aerospace vehicles requires rugged sensors having reduced volume, mass, and power that can be used to measure a variety of phenomena. Wireless systems are preferred when retro-fitting sensors onto existing vehicles [1]. Surface Acoustic Wave (SAW) devices are capable of sensing: temperature, pressure, strain, chemical species, mass loading, acceleration, and shear stress. SAW technology is low cost, rugged, lightweight, and extremely low power. Passive wireless sensors have been developed using SAW technology. For these reasons new SAW sensors are being investigated for aerospace applications.

Wilson, William C.↗

NASA NTRSDate not supplied

Proposition to Optimize Fire Stations for Wildfires

The rising trend in wildfire occurrence and severity has put a strain on wildfire management organizations by spreading out limited resources to meet increasing demand. There has been extensive prior research and data collection to determine the areas of highest risk and to predict regional wildfire damages based on historical trends. Our group aims to utilize this data to best determine fire station placement, optimizing where resources are allocated to reduce the time and investment needed to effectively mitigate wildfires. Using existing research, we are able to calculate optimal fire station locations by utilizing a single-objective facility location problem algorithm incentivized for cost reduction. Further work would be needed to refine the algorithm to accommodate for more realistic factors including access to water and roadways as well as better accounting for the costs involved, but our work serves as a proof of concept and lays the foundation for future research. Implementation of this algorithm would allow public fire planning agencies (such as CAL FIRE and Forest Service) to shift resources to where they would be most effective.

Wildfires↗

NASA NTRS1993

NASA Langley developments in response calculations needed for failure and life prediction

NASA Langley developments in response calculations needed for failure and life predictions are discussed. Topics covered include: structural failure analysis in concurrent engineering; accuracy of independent regional modeling demonstrated on classical example; functional interface method accurately joins incompatible finite element models; interface method for insertion of local detail modeling extended to curve pressurized fuselage window panel; interface concept for joining structural regions; motivation for coupled 2D-3D analysis; compression panel with discontinuous stiffener coupled 2D-3D model and axial surface strains at the middle of the hat stiffener; use of adaptive refinement with multiple methods; adaptive mesh refinement; and studies on quantity effect of bow-type initial imperfections on reliability of stiffened panels.

Housner, Jerrold M.↗

NASA NTRS1972

Computer program: Jet 3 to calculate the large elastic plastic dynamically induced deformations of free and restrained, partial and/or complete structural rings

A user-oriented FORTRAN 4 computer program, called JET 3, is presented. The JET 3 program, which employs the spatial finite-element and timewise finite-difference method, can be used to predict the large two-dimensional elastic-plastic transient Kirchhoff-type deformations of a complete or partial structural ring, with various support conditions and restraints, subjected to a variety of initial velocity distributions and externally-applied transient forcing functions. The geometric shapes of the structural ring can be circular or arbitrarily curved and with variable thickness. Strain-hardening and strain-rate effects of the material are taken into account.

Wu, R. W.↗

NASA NTRS1994

TEXCAD: Textile Composite Analysis for Design. Version 1.0: User's manual

The Textile Composite Analysis for Design (TEXCAD) code provides the materials/design engineer with a user-friendly desktop computer (IBM PC compatible or Apple Macintosh) tool for the analysis of a wide variety of fabric reinforced woven and braided composites. It can be used to calculate overall thermal and mechanical properties along with engineering estimates of damage progression and strength. TEXCAD also calculates laminate properties for stacked, oriented fabric constructions. It discretely models the yarn centerline paths within the textile repeating unit cell (RUC) by assuming sinusoidal undulations at yarn cross-over points and uses a yarn discretization scheme (which subdivides each yarn not smaller, piecewise straight yarn slices) together with a 3-D stress averaging procedure to compute overall stiffness properties. In the calculations for strength, it uses a curved beam-on-elastic foundation model for yarn undulating regions together with an incremental approach in which stiffness properties for the failed yarn slices are reduced based on the predicted yarn slice failure mode. Nonlinear shear effects and nonlinear geometric effects can be simulated. Input to TEXCAD consists of: (1) materials parameters like impregnated yarn and resin properties such moduli, Poisson's ratios, coefficients of thermal expansion, nonlinear parameters, axial failure strains and in-plane failure stresses; and (2) fabric parameters like yarn sizes, braid angle, yarn packing density, filament diameter and overall fiber volume fraction. Output consists of overall thermoelastic constants, yarn slice strains/stresses, yarn slice failure history, in-plane stress-strain response and ultimate failure strength. Strength can be computed under the combined action of thermal and mechanical loading (tension, compression and shear).

Naik, Rajiv A.↗

NASA NTRS2010

Details of Side Load Test Data and Analysis for a Truncated Ideal Contour Nozzle and a Parabolic Contour Nozzle

Two cold flow subscale nozzles were tested for side load characteristics during simulated nozzle start transients. The two test article contours were a truncated ideal and a parabolic. The current paper is an extension of a 2009 AIAA JPC paper on the test results for the same two nozzle test articles. The side load moments were measured with the strain tube approach in MSFC s Nozzle Test Facility. The processing techniques implemented to convert the strain gage signals into side load moment data are explained. Nozzle wall pressure profiles for separated nozzle flow at many NPRs are presented and discussed in detail. The effect of the test cell diffuser inlet on the parabolic nozzle s wall pressure profiles for separated flow is shown. The maximum measured side load moments for the two contours are compared. The truncated ideal contour s peak side load moment was 45% of that of the parabolic contour. The calculated side load moments, via mean-plus-three-standard-deviations at each nozzle pressure ratio, reproduced the characteristics and absolute values of measured maximums for both contours. The effect of facility vibration on the measured side load moments is quantified and the effect on uncertainty is calculated. The nozzle contour designs are discussed and the impact of a minor fabrication flaw in the nozzle contours is explained.

Ruf, Joseph H.↗

NASA NTRS1995

TEXCAD: TEXile Composite Analysis for Design

The Textile Composite Analysis for Design (TEXCAD) code provides the materials/design engineer with a user-friendly, desktop computer based tool for the analysis of a wide variety of fabric reinforced woven and braided composites. It can be used to calculate overall thermal and mechanical properties along with engineering estimates of damage progression and strength. TEXCAD also calculates laminate properties for stacked, oriented fabric constructions. It discretely models the yarn centerline paths within the textile repeating unit cell (RUC) by assuming sinusoidal undulations at yarn cross-over points and uses a year discretization scheme (which subdivides each yarn into smaller, piecewise straight yarn slices) together with a 3-D stress averaging procedure to compute overall stiffness properties. In the calculations for strength, it uses a curved beam-on-elastic foundation model for yarn undulating regions together with incremental approach in which stiffness properties for the failed yarn slices are reduced based on the predicted yarn slice failure mode. Nonlinear shear effects and nonlinear geometric effects can be stimulated. Input to TEXCAD consists of: (1) material parameters like impregnated yarn and resin properties such as moduli, Poisson's ratios, coefficients of thermal expansion, nonlinear shear parameters, axial failure strains, and in-plane failure stresses; and (2) fabric parameters like yarn sizes, braid angle, yarn packing density, filament diameter, and overall fiber volume fraction. Output consists of overall thermoelastic constants, yarn slice strains/stresses, yarn slice failure history, in-plane strain response, and ultimate failure strength. Strength can be computed under the combined action of thermal and mechanical loading (tension, compression, and shear). A brief overview of the analytical capabilities, program organization, and modules, input and output parameters, computer platforms, distribution, and modifications/extensions of the TEXCAD code are presented here.

Naik, Rajiv A.↗

NASA NTRS2001

Stress Formulation in Three-Dimensional Elasticity

The theory of elasticity evolved over centuries through the contributions of eminent scientists like Cauchy, Navier, Hooke Saint Venant, and others. It was deemed complete when Saint Venant provided the strain formulation in 1860. However, unlike Cauchy, who addressed equilibrium in the field and on the boundary, the strain formulation was confined only to the field. Saint Venant overlooked the compatibility on the boundary. Because of this deficiency, a direct stress formulation could not be developed. Stress with traditional methods must be recovered by backcalculation: differentiating either the displacement or the stress function. We have addressed the compatibility on the boundary. Augmentation of these conditions has completed the stress formulation in elasticity, opening up a way for a direct determination of stress without the intermediate step of calculating the displacement or the stress function. This Completed Beltrami-Michell Formulation (CBMF) can be specialized to derive the traditional methods, but the reverse is not possible. Elasticity solutions must be verified for the compliance of the new equation because the boundary compatibility conditions expressed in terms of displacement are not trivially satisfied. This paper presents the variational derivation of the stress formulation, illustrates the method, examines attributes and benefits, and outlines the future course of research.

Patnaik, Surya N.↗

NASA NTRS2002

Analysis of Short and Long Range Atomic Order in Nanocrystalline Diamonds with Application of Powder Diffractometry

Fundamental limitations, with respect to nanocrystalline materials, of the traditional elaboration of powder diffraction data like the Rietveld method are discussed. A tentative method of the analysis of powder diffraction patterns of nanocrystals is introduced which is based on the examination of the variation of lattice parameters calculated from individual Bragg lines (named the "apparent lattice parameter", alp). We examine the application of our methodology using theoretical diffraction patterns computed for models of nanocrystals with a perfect crystal lattice and for grains with a two-phase, core-shell structure. We use the method for the analysis of X-ray and neutron experimental diffraction data of nanocrystalline diamond powders of 4, 6 and 12 nm in diameter. The effects of an internal pressure and strain at the grain surface is discussed. This is based on the dependence of the alp values oil the diffraction vector Q and on the PDF analysis. It is shown, that the experimental results support well the concept of the two-phase structure of nanocrystalline diamond.

Palosz, B.↗

NASA NTRS2004

Effect of Assumed Damage and Location on the Delamination Onset Predictions for Skin-Stiffener Debonding

The difference in delamination onset predictions based on the type and location of the assumed initial damage are compared in a specimen consisting of a tapered flange laminate bonded to a skin laminate. From previous experimental work, the damage was identified to consist of a matrix crack in the top skin layer followed by a delamination between the top and second skin layer (+45 deg./-45 deg. interface). Two-dimensional finite elements analyses were performed for three different assumed flaws and the results show a considerable reduction in critical load if an initial delamination is assumed to be present, both under tension and bending loads. For a crack length corresponding to the peak in the strain energy release rate, the delamination onset load for an assumed initial flaw in the bondline is slightly higher than the critical load for delamination onset from an assumed skin matrix crack, both under tension and bending loads. As a result, assuming an initial flaw in the bondline is simpler while providing a critical load relatively close to the real case. For the configuration studied, a small delamination might form at a lower tension load than the critical load calculated for a 12.7 mm (0.5") delamination, but it would grow in a stable manner. For the bending case, assuming an initial flaw of 12.7 mm (0.5") is conservative, the crack would grow unstably.

Paris, Isabelle L.↗

DOE OSTI2025

Computational Study of Indium Oxide Photoelectrodes

Using a combination of first-principles molecular dynamics simulations and electronic structure calculations, we characterize the atomistic structure and vibrational properties of a photocatalytic surface of In 2 O 3 , a promising photoelectrode for the production of hydrogen peroxide. We then investigate the surface in contact with water and show that the electronic states of In 2 O 3 are appropriately positioned in energy to facilitate the two-electron water oxidation reaction (WOR) over the competing four-electron oxygen evolution reaction. In conclusion, we further propose that the use of strained thin films interfaced with water is beneficial in decreasing the optical gap of In 2 O 3 and thus in utilizing a wider portion of the solar spectrum for the WOR.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗