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DOE OSTI2024

Nonequivalent Atomic Vibrations at Interfaces in a Polar Superlattice

In heterostructures made from polar materials, e.g., AlN–GaN–AlN, the nonequivalence of the two interfaces is long recognized as a critical aspect of their electronic properties; in that, they host different 2D carrier gases. Interfaces play an important role in the vibrational properties of materials, where interface states enhance thermal conductivity and can generate unique infrared-optical activity. The nonequivalence of the corresponding interface atomic vibrations, however, is not investigated so far due to a lack of experimental techniques with both high spatial and high spectral resolution. Herein, the nonequivalence of AlN–(Al 0.65 Ga 0.35 )N and (Al 0.65 Ga 0.35 )N–AlN interface vibrations is experimentally demonstrated using monochromated electron energy-loss spectroscopy in the scanning transmission electron microscope (STEM-EELS) and density-functional-theory (DFT) calculations are employed to gain insights in the physical origins of observations. It is demonstrated that STEM-EELS possesses sensitivity to the displacement vector of the vibrational modes as well as the frequency, which is as critical to understanding vibrations as polarization in optical spectroscopies. The combination enables direct mapping of the nonequivalent interface phonons between materials with different phonon polarizations. Furthermore, the results demonstrate the capacity to carefully assess the vibrational properties of complex heterostructures where interface states dominate the functional properties.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Perspectives on multi-material additive manufacturing

The last two decades have seen enormous gains in industrial adoption of additive manufacturing (AM) technologies. Its layer-wise approach to fabrication offers designers the opportunity to create structures with unique performance advantages over their traditionally manufactured counterparts, and have created new manufacturing business models and supply chains. While today’s AM technologies have enabled the creation of new geometries, future AM systems that offer simultaneous processing of multiple materials in a single build open opportunities for new product functionality that cannot be achieved by traditional manufacturing methods. Advances in multi-material additive manufacturing, which integrate dissimilar material into a complex, three-dimensional object, is emerging but the advances have been sporadic. Moving beyond homogenous materials, adding multi-materials, gradient, functional and responsive materials, and materials with heterogeneous and graded properties means that a single additive process based on either energy delivery or material deposition alone may not be suitable. Finally, this perspective gives a brief overview of the current status, challenges, and future recommendations for multi-material additive manufacturing. The authors aim to expand the notion of multi-material additive manufacturing beyond combining materials with dissimilar properties, to combinations of materials at different length scales, material classes as well as multiple functionalities.

36 MATERIALS SCIENCE↗

DOE OSTI2025

A quantitative figure of merit for battery SEI films and their use as functional solid-state electrolytes

As a key passivation film that governs battery operation, the solid electrolyte interphase (SEI) has long been credited for enabling high-performance batteries or blamed for their eventual death. However, qualitative descriptions of the SEI often found in the literature (e.g., “conductive,” “passivating”) highlight our incomplete understanding of this layer, where even the most basic properties foundational to SEI function remain difficult to measure. Here, we quantify SEI conductivities and SEI transference numbers using a separator-free Cu|SEI|Li architecture that treats the SEI as a functional solid-state electrolyte (SSE). We find that while any SEI property alone (e.g., electronic conductivity) is weakly correlated (R 2 < 0.67) with battery performance (e.g., Coulombic efficiency), a strong correlation (R 2 > 0.99) can be achieved by defining the “SEI cT number” as a product between the SEI transference number (T) and the ratio of SEI conductivities (c). Analogous to the thermoelectric figure of merit (i.e., zT ), SEI cT quantitatively benchmarks the holistic impact of SEI properties on battery performance and underscores the pitfalls of citing such properties in isolation. Perhaps most strikingly, we demonstrate that Li metal deposition and stripping at room temperature is possible in our separator-free Cu|SEI|Li cell, confirming that the SEI can function precisely as an SSE. Together, these results enrich our understanding of the SEI, not just as a passivation layer but as a functional structure that can potentially have important implications for solid-state batteries.

Science & Technology - Other Topics↗

DOE OSTI2021

MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation

The predictive power of density functional theory for materials properties can be improved without increasing the overall computational complexity by extending the generalized gradient approximation (GGA) for electronic exchange and correlation to density functionals depending on the electronic kinetic energy density in addition to the charge density and its gradient, resulting in a meta-GGA. Here, we propose an empirical meta-GGA model that is based both on physical constraints and on experimental and quantum chemistry reference data. Overall, the resulting optimized meta-GGA MCML yields improved surface and gas phase reaction energetics without sacrificing the accuracy of bulk property predictions of existing meta-GGA approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Program Computes Thermodynamic Functions

PAC91 is latest in PAC (Properties and Coefficients) series. Two principal features are to provide means of (1) generating theoretical thermodynamic functions from molecular constants and (2) least-squares fitting of these functions to empirical equations. PAC91 written in FORTRAN 77 to be machine-independent.

Mcbride, Bonnie J.↗

DOE OSTI2022

Influence of living grass Roots and endophytic fungal hyphae on soil hydraulic properties

Soil hydraulic properties are often estimated based on laboratory data or pedotransfer functions dependent on soil physical properties, which often do not consider potential impacts of soil roots or fungal hyphae. Here, we first review current knowledge of how these soil biotic components affect hydraulic properties, then we conducted laboratory experiments to specifically test if the presence of roots and mycorrhizal fungi had a significant effect on the hydraulic properties of two soils with contrasting textures: Flint sand and Hamblen silt loam. Soil cores were seeded with (Panicum virgatum) and grown in a greenhouse over three separate growth periods. The endophytic fungus Serendipita indica was injected as liquid inoculant into designated mycorrhizal cores. Saturated hydraulic conductivity (K sat ) measurements were made with a constant head permeameter, and soil water retention curves were obtained by the evaporation method, supplemented at the dry end for Hamblen silt loam with water activity meter data. Retention curve parameters were obtained by fitting the van Genuchten equation to the resulting measurements. Mean root volume ratios were higher in the mycorrhizal inoculated treatment than in the uninoculated treatment for both soils. For Flint sand, analysis of variance revealed that K sat was reduced by the presence of roots as compared to bare soil. This was likely due to roots clogging soil pores. Results also indicated the presence of roots changed the shape of the water retention curve for Flint sand by increasing water content at saturation and by reducing the slope of the curve. These changes suggested roots created additional porosity and broadened the pore-size distribution. The presence of mycorrhizal fungi accentuated the root effects. The influence of roots and mycorrhizal fungi on hydraulic properties was less obvious for the Hamblen silt loam, as none of the treatments differed from each other at p < 0.05. The results highlight the necessity to consider the impact of root and fungal structures on models of soil hydraulic properties.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1974

Theory of flame spread above solids

A theory for flame spread above a solid fuel is presented. The special case is considered whereby the oxidation is an exothermic surface reaction. The spreading rate is predicted as a function of the thermochemical properties, fuel-bed thickness, and convective velocity. Also, the theory predicts temperature, mass fraction, and heat flux as a function of position.

Sirignano, W. A.↗

NASA NTRS1999

Aging Effects in Polymer Composites

Simulation of composites degradation due to aging are described. Laminate geometry, material properties, and matrix degradation states are specified as functions of position and time. Matrix shrinkage and property changes are modeled as functions of the degradation states. Aging effects at the laminate, ply, and micro levels are evaluated, to determine failure of any kind. The results obtained show substantial ply stress built up as a result of aging accompanied by comparable laminate strength degradation in matrix dominated composite strengths.

Chamis, Chistos C.↗

NASA NTRS2003

Acoustic Wave Propagation in Pressure Sense Lines

Sense lines are used in pressure measurements to passively transmit information from hostile environments to areas where transducers can be used. The transfer function of a sense line can be used to obtain information about the measured environment from the protected sensor. Several properties of this transfer function are examined, including frequency dependence, Helmholtz resonance, and time of flight delay.

Vitarius, Patrick↗

NASA NTRS2014

Crack Growth Behavior in the Threshold Region for High Cycle Fatigue Loading

The research results described in this paper presents a new understanding of the behavior of fatigue crack growth in the threshold region. It is believed by some crack growth experts that the ASTM load shedding test method does not produce true or valid threshold properties. The concern involves the observed fanning of threshold region da/dN data plots for some materials in which the low R-ratio data fans out or away from the high R-ratio data. This data fanning or elevation of threshold values is obviously caused by an increase in crack closure in the low R-ratio tested specimens. This increase in crack closure is assumed by some investigators to be caused by a plastic wake on the crack surfaces that was created during the load shedding test phase. This study shows that the increase in crack closure is the result of an extensive occurrence of crack bifurcation behavior in some materials, particularly in aluminum alloys, when the crack tip cyclic yield zone size becomes less than the grain size of the alloy. This behavior is related to the high stacking fault energy (SFE) property of aluminum alloys which results in easier slip characteristics. Therefore, the particular fanning behavior in aluminum alloys is a function of intrinsic dislocation property of the materials and that the fanned data represents valid material properties. However, for corrosion sensitive steel alloys used in this study the fanning was caused by a build-up of iron oxide at the crack tip from fretting corrosion.

Forman, Royce G.↗

DOE OSTI2026

Tailoring Crosslinks through Time─A Paradigm for Tough Hydrogels

The multidisciplinary applications of hydrogels have motivated a thorough exploration of the relationship between their structural and mechanical properties, i.e., spatial structure–function relationships, with particular regard to strength and toughness. While this approach has driven fundamental advancements in the design of robust hydrogel structures, further complementary perspectives are needed to enable holistic, rational design schemes that integrate considerations such as fabrication and advanced functions like response and adaptation. To these ends, this review focuses on the dynamics of temporal-function relationships and their fundamental bases in order to highlight how the dynamic regulation of polymer interactions programs: 1) polymer assembly and material structure; 2) response to deformation and fracture behavior; 3) dynamic modulation of properties and structural remodeling/self-healing. Here, by exploring this intersection of hydrogel formation, function, and remodeling, this review seeks to shed light on the fundamental relationship between molecular structure, material assembly, and performance in order to connect the emerging area of bioinspired materials processing with tough hydrogel design, and further provides a lasting inspiration and impetus for future hydrogel development that enables valuable scientific and technological advancements.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Lifting heptagon symbols to functions

Seven-point amplitudes in planar $ \mathcal{N} $ = 4 super-Yang-Mills theory have previously been constructed through four loops using the Steinmann cluster bootstrap, but only at the level of the symbol. In this work, we promote these symbols to actual functions, by specifying their first derivatives and boundary conditions on a particular two-dimensional surface. To do this, we impose branch-cut conditions and construct the entire heptagon function space through weight six. We plot the amplitudes on a few lines in the bulk Euclidean region, and explore the properties of the heptagon function space under the coaction associated with multiple polylogarithms.

1/N expansion↗

NASA NTRS2014

Crack Growth Behavior in the Threshold Region for High Cycle Fatigue Loading

This paper describes the results of a research program conducted to improve the understanding of fatigue crack growth rate behavior in the threshold growth rate region and to answer a question on the validity of threshold region test data. The validity question relates to the view held by some experimentalists that using the ASTM load shedding test method does not produce valid threshold test results and material properties. The question involves the fanning behavior observed in threshold region of da/dN plots for some materials in which the low R-ratio data fans out from the high R-ratio data. This fanning behavior or elevation of threshold values in the low R-ratio tests is generally assumed to be caused by an increase in crack closure in the low R-ratio tests. Also, the increase in crack closure is assumed by some experimentalists to result from using the ASTM load shedding test procedure. The belief is that this procedure induces load history effects which cause remote closure from plasticity and/or roughness changes in the surface morphology. However, experimental studies performed by the authors have shown that the increase in crack closure is a result of extensive crack tip bifurcations that can occur in some materials, particularly in aluminum alloys, when the crack tip cyclic yield zone size becomes less than the grain size of the alloy. This behavior is related to the high stacking fault energy (SFE) property of aluminum alloys which results in easier slip characteristics. Therefore, the fanning behavior which occurs in aluminum alloys is a function of intrinsic dislocation property of the alloy, and therefore, the fanned data does represent the true threshold properties of the material. However, for the corrosion sensitive steel alloys tested in laboratory air, the occurrence of fanning results from fretting corrosion at the crack tips, and these results should not be considered to be representative of valid threshold properties because the fanning is eliminated when testing is performed in dry air.

Forman, R. G.↗

DOE OSTI2021

Design principles and physical properties of two-dimensional heterostructured borides

Principles of design to create dynamically stable transition metal-, lanthanide-, and actinide-based low-dimensional borides are presented. A charge transfer analysis of donor metal atoms to electron deficient honeycombed B lattices allows to predict complex covalent heterostructures hosting Dirac states. The applicable guidelines are supported with the analysis of phonon spectra computed with first-principles calculations to demonstrate the physical stability of nanometer-thick heterostructures. Similar or dissimilar layered borides can be stacked on top of each other in a layer-by-layer fashion creating compounds that can be fundamentally different from the individual layers, opening a rich playground to explore novel physical properties and new materials. Functionalities such as multiple Dirac states, highly dispersive electronic bands, and decoupled acoustic-optical phonon branches are studied. The combination of appealing electronic properties and physical realization makes of predicted layered borides promising materials to integrate a new generation of two-dimensional materials.

2-dimensional systems↗

NASA NTRS2000

Assessment of Low Cycle Fatigue Behavior of Powder Metallurgy Alloy U720

The fatigue lives of modem powder metallurgy disk alloys are influenced by variabilities in alloy microstructure and mechanical properties. These properties can vary as functions of variables the different steps of materials/component processing: powder atomization, consolidation, extrusion, forging, heat treating, and machining. It is important to understand the relationship between the statistical variations in life and these variables, as well as the change in life distribution due to changes in fatigue loading conditions. The objective of this study was to investigate these relationships in a nickel-base disk superalloy, U720, produced using powder metallurgy processing. Multiple strain-controlled fatigue tests were performed at 538 C (1000 F) at limited sets of test conditions. Analyses were performed to: (1) assess variations of microstructure, mechanical properties, and LCF failure initiation sites as functions of disk processing and loading conditions; and (2) compare mean and minimum fatigue life predictions using different approaches for modeling the data from assorted test conditions. Significant variations in life were observed as functions of the disk processing variables evaluated. However, the lives of all specimens could still be combined and modeled together. The failure initiation sites for tests performed at a strain ratio R(sub epsilon) = epsilon(sub min)/epsilon(sub max) of 0 were different from those in tests at a strain ratio of -1. An approach could still be applied to account for the differences in mean and maximum stresses and strains. This allowed the data in tests of various conditions to be combined for more robust statistical estimates of mean and minimum lives.

Gabb, Tomothy P.↗

DOE OSTI2023

Echogenic Segmentation for Ultrasonic Measurements of Spatially Distributed Properties in Solids

An ultrasonic (US) pulse propagating between transducer-receiver responds cumulatively to distributed material properties it encounters, such as temperature distribution. Such convolution makes the unique reconstitution of distributions impossible short of applying tomographic techniques. However, spatial heterogeneity in material properties is readily revealed by segmenting the US propagation path with echogenic features (EF), producing a train of echoes delayed as a function of segmentally localized properties. Unfortunately, in low attenuating waveguides (WGs), primary and trailing echoes (TE) interfere, limiting the number, density, and placement of EFs we can use. We report the design guidelines for creating US-segmented WGs for measuring distributed properties, in which the impact of TEs is minimized or eliminated. Two waveguide designs using these principles have been tested in spatially distributed temperature measurements in high-temperature or restrictive environments.

Walton, Kenneth↗

NASA NTRS1980

Spatial frequency response of an optical heterodyne receiver

The analysis of a passive heterodyne receiver with respect to its imaging performance (transfer function) and its heterodyne efficiency shows departures from the results which are obtained in strictly coherent or incoherent imaging systems. The cascading property of modulation transfer function analysis must be carefully applied, since the coherent transfer function of the optical receiver and that due to the local oscillator-detector combination are not separable but are related by the convolution of their products. Application of these results to a spacelab-type optical heterodyne receiver shows that resolutions of the order of 1.5 to 2.0 km are possible for worst-case type orbital scenarios. In addition to an analysis of the derogatory effects of sampling (aliasing) a comparison of obscured-type receivers (e.g., Cassegrains) with unobscured receivers shows that both resolution and efficiency are severly degraded in an obscured-type receiver and, consequently, should not be used for passive heterodyne detection schemes.

Robinson, D. M.↗

DOE OSTI2025

Competing polar phases in 2D ferroelectric transition metal thio- and selenophosphates

The aim of this Perspective is to provide an in-depth discussion of a certain class of 2D ferroelectrics that feature a van der Waals gap where more than one polar phase can exist energetically close to the ground state. Polar phases of interest can include different ferroelectric, antiferroelectric, and paraelectric phases, which can be transformed into each other through external stimuli, offering unprecedented control over polar material properties. With this level of control, important size limitations and integration problems can be overcome, and material platforms with tunable polar properties for multi-functional devices and sensors can be developed for the next generation of information and energy technologies. We highlight the co-existence of polar properties that have been found on local scales using advanced local characterization techniques as well as methods to control polar properties in transition metal thio-/selenophosphates. In conclusion, we give an overview of future challenges and opportunities in this emerging field of energetically close polar phases.

36 MATERIALS SCIENCE↗