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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Understanding the Structure and Dynamics of Conjugated Polymers by Advancing Deuteration Chemistry and Neutron Scattering (Final Report)

The overarching goal of the proposed work was to set up a partnership between the University of Southern Mississippi (USM) and Oak Ridge National Laboratory (ORNL) to develop novel approaches to measure the backbone rigidity of conjugated polymers (CPs) and understand the critical role of sidechains on the backbone conformation and the materials macroscopic property. The backbone rigidity greatly influences the electronic properties of CPs, which ultimately determines the functionality and performance of these materials. Improvements in the electronic properties of CPs would allow for enhanced charge transport in semiconductor devices, improved photovoltaic performance, recycling of waste heat in thermoelectrics, and discovery of new phenomena that will enable the next generation of energy technologies. Although significant progress has been made to optimize the optical and electronic properties of CPs, largely through Edisonian methodologies, it remains a challenge to experimentally characterize conjugated backbone conformation (chain rigidity, torsion, planarity, and short-range order) and relate these to the fundamental optical and electronic properties (electronic coupling, charge transport, etc.). This has left fundamental gaps in our knowledge of the most basic structure/property relationships within these systems, precluded the study of fundamental physical phenomena, and constrained the design and realization of new electronic and device functionalities. Thus, the major goal of this work is to use novel deuteration methodologies via systematic synthetic approaches, and neutron scattering techniques to comprehensively characterize the structural and dynamic properties of CPs in contrast-matching solvents. Our work would, for the first time, elucidate the relationship between backbone rigidity and macroscopic properties. They will also allow a rational formulation of design principles for next-generation CPs that are resilient to disorder through precise control of the delocalized electrons along the polymer backbone. Overall, this project will advance our understanding of the structure, dynamics, and fundamental physics of these materials, which is crucial for enabling the prediction, design, control, and manipulation of current and emerging material electronic properties.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Robust measurement of wave function topology on NISQ quantum computers

Topological quantum phases of quantum materials are defined through their topological invariants. These topological invariants are quantities that characterize the global geometrical properties of the quantum wave functions and thus are immune to local noise. Here, we present a strategy to measure topological invariants on quantum computers. We show that our strategy can be easily integrated with the variational quantum eigensolver (VQE) so that the topological properties of generic quantum many-body states can be characterized on current quantum hardware. We demonstrate the robust nature of the method by measuring topological invariants for both non-interacting and interacting models, and map out interacting quantum phase diagrams on quantum simulators and IBM quantum hardware.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1979

The effects of strain and temperature on the dynamic properties of elastomers

This paper presents the results of a program of analysis and tests to determine the dynamic properties of elastomers as a function of strain and ambient temperature. Measurements were also made to determine the temperature distribution in the elastomer samples during the tests. These measured properties were compared with analytical predictions based on a visco-elastic model designed to take into account the self-heating of the materials as a function of strain. The test method used was well-established Base Excitation Resonant Mass Technique. The specimens tested were two cylindrical button compression specimens and a shear specimen. Strain was shown to be an important parameter in determining the dynamic properties of the elastomers. In general, these properties were much more sensitive to strain than to frequency. The self-heating effect was found to account for a portion of the strain sensitivity of these properties.

Darlow, M. S.↗

DOE OSTI2021

Critical Role of Sc Substitution in Modulating Ferroelectricity in Multiferroic LuFeO 3

Understanding how individual dopants or substitutional atoms interact with host lattices enables us to manipulate, control, and improve the functionality of materials. However, because of the intimate coupling among various degrees of freedom in multiferroics, the atomic-scale influence of individual foreign atoms has remained elusive. Here, we unravel the critical roles of individual Sc substitutional atoms in modulating ferroelectricity at the atomic scale of typical multiferroics, Lu 1–x Sc x FeO 3 , by combining advanced microscopy and theoretical studies. Atomic variations in polar displacement of intriguing topological vortex domains stabilized by Sc substitution are directly correlated with Sc atom-mediated local chemical and electronic fluctuations. The local FeO 5 trimerization magnitude and Lu/Sc–O hybridization strength are found to be significantly reinforced by Sc, clarifying the origin of the strong dependence of improper ferroelectricity on Sc content. We find that this study could pave the way for correlating dopant-regulated atomic-scale local structures with global properties to engineer emergent functionalities of numerous chemically doped functional materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1985

Defects in silicon effect on device performance and relationship to crystal growth conditions

A relationship between material defects in silicon and the performance of electronic devices will be described. A role which oxygen and carbon in silicon play during the defects generation process will be discussed. The electronic properties of silicon are a strong function of the oxygen state in the silicon. This state controls mechanical properties of silicon efficiency for internal gettering and formation of defects in the device's active area. In addition, to temperature, time, ambience, and the cooling/heating rates of high temperature treatments, the oxygen state is a function of the crystal growth process. The incorporation of carbon and oxygen into silicon crystal is controlled by geometry and rotation rates applied to crystal and crucible during crystal growths. Also, formation of nucleation centers for oxygen precipitation is influenced by the growth process, although there is still a controversy which parameters play a major role. All these factors will be reviewed with special emphasis on areas which are still ambiguous and controversial.

Jastrzebski, L.↗

DOE OSTI2020

Metal–insulator transition tuned by oxygen vacancy migration across TiO2/VO2 interface

Abstract Oxygen defects are essential building blocks for designing functional oxides with remarkable properties, ranging from electrical and ionic conductivity to magnetism and ferroelectricity. Oxygen defects, despite being spatially localized, can profoundly alter global properties such as the crystal symmetry and electronic structure, thereby enabling emergent phenomena. In this work, we achieved tunable metal–insulator transitions (MIT) in oxide heterostructures by inducing interfacial oxygen vacancy migration. We chose the non-stoichiometric VO 2-δ as a model system due to its near room temperature MIT temperature. We found that depositing a TiO 2 capping layer on an epitaxial VO 2 thin film can effectively reduce the resistance of the insulating phase in VO 2 , yielding a significantly reduced R OFF /R ON ratio. We systematically studied the TiO 2 /VO 2 heterostructures by structural and transport measurements, X-ray photoelectron spectroscopy, and ab initio calculations and found that oxygen vacancy migration from TiO 2 to VO 2 is responsible for the suppression of the MIT. Our findings underscore the importance of the interfacial oxygen vacancy migration and redistribution in controlling the electronic structure and emergent functionality of the heterostructure, thereby providing a new approach to designing oxide heterostructures for novel ionotronics and neuromorphic-computing devices.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Quantifying the degree of disorder and associated phenomena in materials through zentropy: Illustrated with Invar Fe 3 Pt

Disorder exists in all materials at finite temperatures, implicating that the degree of disorder (ƒ DoD ) is a key parameter to tailor macroscopic functionalities of materials. Here, in this work, we propose to quantify ƒ DoD as a function of temperature using properties such as configurational entropy predicted by zentropy – a theory to represent total entropy of a system via a nested formula through the integration of quantum mechanics and statistical mechanics. Taking Invar Fe 3 Pt as an example through first-principles based calculations from 0 K to finite temperatures, we demonstrate the capability of the present approach in predicting ƒ DoD and associated phenomena in Fe 3 Pt such as Curie temperature and negative thermal expansion, showing a good agreement with experimental data.

36 MATERIALS SCIENCE↗

NASA NTRS1970

Intumescent Coatings as Fire Retardants

The development of fire-retardant coatings to protect surfaces which may be exposed to fire or extreme heat is a subject of intense interest to many industries. A fire-retardant paint has been developed which represents a new chemical approach for preparing intumescent coatings, and potentially, is very important to fire-prevention authorities. The requirements for a superior coating include ease of application, suitability to a wide variety of surfaces and finishes, and stability over an extended period of time within a broad range of ambient temperature and humidity conditions. These innovative coatings, when activated by the heat of a fire, react to form a thick, low-density, polymeric coating or char layer. Water vapor and sulphur dioxide are released during the intumescent reaction. Two fire-protection mechanisms thus become available: (1) the char layer retards the flow of heat, due to the extremely low thermal conductivity; and (2) water vapor and sulfur dioxide are released, providing fire quenching properties. Still another mechanism functions in cases where the char, by virtue of its high oxidation resistance and low thermal conductivity, reaches a sufficiently high temperature to re-radiate much of the incident heat load. The coatings consist of dispersions of selective salts of a nitro-amino-arornatic compound. Specifically, para-nitroaniline bisulfate and the ammonium salt of para-nitroaniline-ortho sulphuric acid (2-amino-5-nitrobenzenesulphuric acid) are used. Suitable vehicles are cellulose nitrate of lacquer grade, a nitrite-phenolic modified rubber, or epoxy-polysulfide copolymer. Three separate formulations have been developed. A solvent is usually employed, such as methylethyl ketone, butyl acetate, or toluene, which renders the coatings suitably thin and which evaporates after the coatings are applied. Generally, the intumescent material is treated as insoluble in the vehicle, and is ground and dispersed in the vehicle and solvent like an ordinary coating pigment. The char found on intumescence is better in terms of yield and physical properties than chars obtained from many previously known intumescent materials. Prior to intumescence, the coating has a density of 85 pounds per cubic foot. After intumescence, the density is approximately 0.3 pounds per cubic loot. The linear expansion of the coatings ranges from 70 to 200 times the applied coating thickness.

Parker, J. A.↗

DOE OSTI2024

Isotope effects in supercooled H 2 O and D 2 O and a corresponding-states-like rescaling of the temperature and pressure

Water shows anomalous properties that are enhanced upon supercooling. The unusual behavior is observed in both H 2 O and D 2 O, however, with different temperature dependences for the two isotopes. It is often noted that comparing the properties of the isotopes at two different temperatures (i.e., a temperature shift) approximately accounts for many of the observations—with a temperature shift of 7.2 K in the temperature of maximum density being the most well-known example. However, the physical justification for such a shift is unclear. Motivated by recent work demonstrating a “corresponding-states-like” rescaling for water properties in three classical water models that all exhibit a liquid–liquid transition and critical point, the applicability of this approach for reconciling the differences in the temperature- and pressure-dependent thermodynamic properties of H 2 O and D 2 O is investigated here. Utilizing previously published data and equations-of-state for H 2 O and D 2 O, we show that the available data and models for these isotopes are consistent with such a low temperature correspondence. These observations provide support for the hypothesis that a liquid–liquid critical point, which is predicted to occur at low temperatures and high pressures, is the origin of many of water’s anomalies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2006

MODELING FUNCTIONALLY GRADED INTERPHASE REGIONS IN CARBON NANOTUBE REINFORCED COMPOSITES

A combination of micromechanics methods and molecular dynamics simulations are used to obtain the effective properties of the carbon nanotube reinforced composites with functionally graded interphase regions. The multilayer composite cylinders method accounts for the effects of non-perfect load transfer in carbon nanotube reinforced polymer matrix composites using a piecewise functionally graded interphase. The functional form of the properties in the interphase region, as well as the interphase thickness, is derived from molecular dynamics simulations of carbon nanotubes in a polymer matrix. Results indicate that the functional form of the interphase can have a significant effect on all the effective elastic constants except for the effective axial modulus for which no noticeable effects are evident.

Seidel, G. D.↗

NASA NTRS2012

Theoretical Studies of N2-broadened Half-widths of H2O Lines Involving High j States

Based on the properties of the energy levels and wave functions of H2O states, one can categorize H2O lines into individually defined groups such that within the same group, the energy levels and the wave functions associated with two paired lines have an identity property while those associated with different pairs have a similarity property. Meanwhile, by thoroughly analyzing processes used to calculate N2-broadened half-widths, it was found that the 'Fourier series' of W(sup a)(sub L(sub 1))(sub K(sub 1))(sub K(sub 1)) (t; j(sub f) T(sub f) and W(sup a)(sub L(sub 1))(sub K(sub 1))(sub K(sub 1)) (t; j(sub i) T(sub i), and a factor P(sub 222) (j(sub f) T(sub f) j(sub i) T(sub i)) are the key items in the Robert-Bonamy formalism to distinguish contributions to ReS2(r(sub c)) among different transitions of j(sub f) T(sub f) - j(sub i). However, these items are completely determined by the energy levels and the wave functions associated with their initial and final states and they must bear the latter's features as well. Thus, it becomes obvious that for two paired lines in the same group, their calculated half-widths must be almost identical and the values associated with different pairs must vary smoothly as their ji values vary. Thus, the pair identity and the smooth variation rules are established within individual groups of lines. One can use these rules to screen half-width data listed in HITRAN and to improve the data accuracies.

water↗

DOE OSTI2026

Dielectric Resonator Design for Low Power and Low Temperature Microwave Plasma

Waveguide-based microwave plasmas generally operate at high temperatures (2000 - 6000K)[1], making it difficult to directly interface solid materials with the plasma without significant thermal damage. Dielectric microwave resonators (DMRs), long studied for wave-based manipulation of electromagnetic radiation for telecom and optics, can focus radiation to extremely small mode volumes, creating intense localized fields with low-power input.[2] This phenomenon can be used for applications ranging from efficient plasma electronics to near-ambient plasma-materials interactions. Such DMR-based plasmas have been demonstrated a handful of times in the literature, but the majority of research towards this utilize the lowest frequency resonance mode.[3], [4], [5] By carefully controlling the geometry of cylindrical resonators, a variety of electromagnetic modes can be excited. In this work, COMSOL Multiphysics simulations are used to study the electric field enhancement and absorption properties of CaTiO3 DMRs as a function of geometry and excitation frequency. Whereas previous studies have utilized the HEM111 resonance frequency to drive low power plasma excitation, we find that higher order resonance frequencies are more effective at field enhancement and result in less power loss within the dielectric material, hence less wasted heating. The effectiveness of these modes is also geometry dependent and can be computationally optimized for plasma generation. Complementing these computational efforts, we demonstrate a new closed-system reactor design built in a WR-650 waveguide and experimentally demonstrate the formation of atmospheric argon microwave plasma using < 30 W input power on DMR dimers. We observe a shifting resonance frequency as the DMRs heat in response to microwave excitation and develop a Python-based lock-in mechanism to effectively track the DMR resonance over time, leading to stable plasma operation. We use infrared thermal imaging to monitor the temperature of the DMR dimers and surrounding quartz chamber, demonstrating thermal temperatures < 60 degreesC. Finally, we utilize optical emission spectroscopy (OES) to probe the plasma properties as a function of the resonance mode.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

RESIN: Responsible Innovation for Highly Recyclable Plastics - TASK 4: Risk Assessment Framework

This report covers the entirety of Task 4, but its main purpose is to deliver milestones ML4.4 and ML4.5, the last two SOPO milestones under Task 4. ML4.4 reports on the compatibility of polymer properties that affect both environmental performance and functional performance and the tradeoffs involved in turning these properties to the benefit of each. ML4.5 presents a complete set of information on the critical properties of benign target products, where benign products are defined as those with the shortest environmental lifetime which meet performance requirements. To support and provide context to the discussions of ML4.4 and ML4.5 and to provide a complete picture of Task 4, milestones 4.1-4.3 are briefly summarized at the beginning of the report. The discussion of ML4.4 introduces the notion of polymer persistence as a proxy for environmental risk. It then discusses the development and comparison of two machine leaning models explored for estimating polymer degradation rates, a random forest (RF) classifier and an RF regressor. Given the advantage of continuous outputs rather than simple classes, the RF regressor was incorporated in the Excel risk calculator, which to this point could implement the objectives of subtasks 4.1-4.3, estimating polymer release and redistribution. The ML4.4 discussion then addresses the effect of each of the three polymer features used by the RF regressor on polymer functional performance. These features are number molecular weight (Mn), glass transition temperature (T g ) and heat of fusion (H fus ). The discussion of ML4.5 reviews the conceptual framework of the risk model, which served as the foundation for developing the Excel risk calculator and describes the use of, and assumptions within, the calculator. Appendix A is further provided as a user’s guide for the calculator. To demonstrate how the calculator is intended to be used by developers in the design of low-risk polymers, an analysis of 27 hypothetical polymers defined by varying values for the three polymer features used by the RF regressor is presented. The range of parameter values selected produces estimates of polymer degradation rates and lifetimes that may be typical of various consumer products made from polyurethane polymers and shows how changes in polymer features affect lifetimes. The demonstration also predicts the final distribution of released polymer materials in environmental compartments as a function of consumer product mix and assumed leakage rates of end-of-life processes. Lastly, this report summarizes the achievement of Task 4 goals from original conception to final delivery and discusses how and to what degree to which each subtask goal was achieved.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Heterogeneous Mixtures of Dictionary Functions to Approximate Subspace Invariance in Koopman Operators: Why Deep Koopman Operators Work

Abstract Koopman operators model nonlinear dynamics as a linear dynamic system acting on a nonlinear function as the state. This nonstandard state is often called a Koopman observable and is usually approximated numerically by a superposition of functions drawn from a dictionary . In a widely used algorithm, extended dynamic mode decomposition (EDMD), the dictionary functions are drawn from a fixed class of functions. Deep learning combined with EDMD has been used to learn novel dictionary functions in an algorithm called deep dynamic mode decomposition (deepDMD). The learned representation both (1) accurately models and (2) scales well with the dimension of the original nonlinear system. In this paper, we analyze the learned dictionaries from deepDMD and explore the theoretical basis for their strong performance. We explore State-Inclusive Logistic Lifting (SILL) dictionary functions to approximate Koopman observables. Error analysis of these dictionary functions show they satisfy a property of subspace approximation, which we define as uniform finite approximate closure. Typically, a Koopman dictionary’s nonlinear functions are homogeneous. In this paper, we discover that structured mixing of heterogeneous dictionary functions drawn from different classes of nonlinear functions achieve the same accuracy and dimensional scaling as the deep-learning-based deepDMD algorithm Yeung et al. ( In: 2019 American Control Conference (ACC), 2019). We specifically show this by building a heterogeneous dictionary comprised of SILL functions and conjunctive radial basis functions (RBFs). This mixed dictionary achieves similar accuracy and dimensional scaling to deepDMD with an order of magnitude reduction in parameters, while maintaining geometric interpretability. These results strengthen the viability of dictionary-based Koopman models to solving high-dimensional nonlinear learning problems.

Johnson, Charles A.↗

DOE OSTI2023

Electron–phonon physics from first principles using the EPW code

EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally localized Wannier functions to efficiently compute electron–phonon coupling matrix elements, and to perform predictive calculations of temperature-dependent properties and phonon-assisted quantum processes in bulk solids and low-dimensional materials. Here, we report on significant developments in the code since 2016, namely: a transport module for the calculation of charge carrier mobility under electric and magnetic fields using the Boltzmann transport equation; a superconductivity module for calculations of phonon-mediated superconductors using the anisotropic multi-band Eliashberg theory; an optics module for calculations of phonon-assisted indirect transitions; a module for the calculation of small and large polarons without supercells; and a module for calculating band structure renormalization and temperature-dependent optical spectra using the special displacement method. For each capability, we outline the methodology and implementation and provide example calculations.

36 MATERIALS SCIENCE↗

NASA NTRS1983

Ultrasonic wave propagation in two-phase media: Spherical inclusions

The scattering theory, recently developed via the extended method of equivalent inclusion, is used to study the propagation of time-harmonic waves in two-phase media of elastic matrix with randomly distributed elastic spherical inclusion materials. The elastic moduli and mass density of the composite medium are determined as functions of frequencies when given properties and concentration of the spheres and the matrix. Velocity and attenuation of ultrasonic waves in two-phase media are determined for cases of distributed spheres and localized damage. An averaging theorem that requires the equivalence of the strain energy and the kinetic energy between the effective medium and the original matrix with spherical inhomogeneities is employed to derive the effective moduli and mass density. The functional dependency of these quantities upon frequencies and concentration provides a method of data analysis in ultrasonic evaluation of material properties. Numerical results or moduli, velocity and/or attenuation as functions of concentration of inclusion material, or porosity, are graphically displayed.

Fu, L. S.↗

NASA NTRS1984

Ultrasonic wave propagation in two-phase media - Spherical inclusions

Fu, L. S.↗

DOE OSTI2020

Molecular simulation of liquid–vapor coexistence for NaCl: Full-charge vs scaled-charge interaction models

Scaled-charge models have been recently introduced for molecular simulations of electrolyte solutions and molten salts to attempt to implicitly represent polarizability. Although these models have been found to accurately predict electrolyte solution dynamic properties, they have not been tested for coexistence properties, such as the vapor pressure of the melt. In this work, we evaluate the vapor pressure of a scaled-charge sodium chloride (NaCl) force field and compare the results against experiments and a non-polarizable full-charge force field. The scaled-charge force field predicts a higher vapor pressure than found in experiments, due to its overprediction of the liquid-phase chemical potential. Reanalyzing the trajectories generated from the scaled-charge model with full charges improves the estimation of the liquid-phase chemical potential but not the vapor pressure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗