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DOE OSTI2025

Properties of Electronic Materials

This final technical report summarizes the research conducted under DOE Grant DE-SC0002623, "Properties of Electronic Materials," led by Principal Investigator Shengbai Zhang at Rensselaer Polytechnic Institute. Over the 16-year period, the project employed first-principles computational methods to investigate the structural, electronic, and dynamic properties of a wide range of electronic materials, with applications in energy technologies, optoelectronics, and data storage. Key areas included topological insulators, phase-change materials, graphene and two-dimensional systems, perovskites for photovoltaics, defect engineering in semiconductors, kagome lattices, and ultrafast carrier dynamics. The research resulted in 115 peer-reviewed publications, advancing fundamental understanding of material behaviors at the atomic scale and contributing to innovations in renewable energy, memory devices, and quantum materials. Findings have implications for improving energy efficiency, developing lead-free solar cells, and enabling high-speed data processing. The work has trained numerous graduate students and postdocs, fostering the next generation of computational materials scientists. The original goals were to develop theoretical models and computational tools to predict and optimize electronic properties of materials for energy applications. All objectives were accomplished, with no major departures from planned methodologies. Challenges in computational scaling were addressed through access to high-performance computing resources.

36 MATERIALS SCIENCE↗

NASA NTRS1973

Balloon launched Viking decelerator test program

Four BLDT flights were conducted during the summer of 1972. The purpose of these tests was to qualify the Viking parachute system behind the full-scale Viking entry vehicle over the maximum range of entry conditions anticipated in the Viking '75 soft landing on Mars. A summary of the test series is presented. Test conditions ranged from a Mach number of 2.0 to 0.5 and dynamic pressure from 11.7 to 4.4 psf. This range of conditions covers the uncertainty in entry conditions at Mars due to atmospheric and entry performance uncertainties. Emphasis is placed on parachute performance and simulated Mars entry vehicle motions as influenced by the parachute performance. Conclusions are presented regarding the ability of the parachute to perform within the operational parameters required for a successful soft Martian landing. A list of references which covers all reports in the qualification test program is included.

Moog, R. D.↗

DOE OSTI2025

Proton radiation effects in indium oxide using cascade molecular dynamics simulations

Metal oxide (MO) semiconductors, characterized by their wide band gaps and notable charge transport properties, are promising candidates for electronic applications in extreme environments, including near-Earth space. However, atomistic simulations of radiation–matter interactions in MOs remain challenging due to the limitations of existing interatomic potentials, which often fail to capture both the short-range repulsive forces essential for radiation damage modeling and the long-range electrostatic effects governing defect evolution. In this work, we develop a customized interatomic potential tailored for radiation damage simulations in indium oxide (In 2 O 3 ) as a model system, a representative MO material. Our potential integrates the Ziegler-Biersack-Littmark potential to accurately describe short-range interactions with Buckingham and Coulombic potentials to account for long-range forces. We perform molecular dynamics simulations of low-energy proton irradiation using this custom potential. We employ the primary knock-on atom (PKA) cascade method to study atomic displacements and primary defect formation. Simulations were conducted for 1 keV proton irradiation in four randomly chosen directions, and PKA-driven defect analyses at 5, 10, and 15 keV to examine the effects of direction and energy level on damage generation. Our results provide insight into the impact of irradiation direction and energy level on the cascade evolution and defect formation mechanisms.

Atomistic simulations↗

NASA NTRS2011

A Piezoelectric PZT Ceramic Mulitlayer Stack for Energy Harvesting Under Dynamic Forces

Piezoelectric energy harvesting transducers (PEHTs) are commonly used in motion/vibration energy scavenging devices. To date, most researchers have focused on energy harvesting at narrow bandwidths around the mechanical resonance frequency, and most piezoelectric harvesting devices reported in the literature have very low effective piezoelectric coefficient (d(sub eff)) (< 10(exp 4) pC/N). For instance, more than 80% of PEHT related papers are on transverse "31" mode cantilever beam type PEHTs (CBPEHTs) having piezoelectric coefficients of about 100 pC/N. The level of harvested electrical power for CBPEHTs is on the order of microW even at resonance mode. In order to harvest more electrical energy across broader bandwidth, high effective piezoelectric coefficient structures are needed. In this study, we investigate a "33" longitudinal mode, piezoelectric PZT ceramic multilayer stack (PZT-Stack) with high effective piezoelectric coefficient for high-performance PEHTs. The PZT-Stack is composed of 300 layers of 0.1 mm thick PZT plates, with overall dimensions of 32.4 mm X 7.0 mm X 7.0 mm. Experiments were carried out with dynamic forces in a broad bandwidth ranging from 0.5 Hz to 25 kHz. The measured results show that the effective piezoelectric coefficient of the PZT-stack is about 1 X 10(exp 5) pC/N at off-resonance frequencies and 1.39 X 10(exp 6) pC/N at resonance, which is order of magnitude larger than that of traditional PEHTs. The effective piezoelectric coefficients (d(sub eff)) do not change significantly with applied dynamic forces having root mean square (RMS) values ranging from 1 N to 40 N. In resonance mode, 231 mW of electrical power was harvested at 2479 Hz with a dynamic force of 11.6 N(sub rms), and 7.6 mW of electrical power was generated at a frequency of 2114 Hz with 1 N(sub rms) dynamic force. In off-resonance mode, an electrical power of 18.7 mW was obtained at 680 Hz with a 40 N(sub rms) dynamic force. A theoretical model of energy harvesting for the PZT-Stack is established. The modeled results matched well with experimental measurements. This study demonstrated that high effective piezoelectric coefficient structures enable PEHTs to harvest more electrical energy from mechanical vibrations or motions, suggesting an effective design for high-performance low-footprint PEHTs with potential applications in military, aerospace, and portable electronics. In addition, this study provides a route for using piezoelectric multilayer stacks for active or semi-active adaptive control to damp, harvest or transform unwanted dynamic vibrations into useful electrical energy.

Xu, Tian-Bing↗

DOE OSTI2025

Time correlations from steady-state expectation values

Recovering properties of correlation functions is typically challenging. On one hand, experimentally, it requires measurements with a temporal resolution finer than the system's dynamics. On the other hand, analytical or numerical analysis requires solving the system evolution. Here, we use recent results of quantum metrology with continuous measurements to derive general lower bounds on the relaxation and second-order correlation times that are both easy to calculate and measure. These bounds are based solely on steady-state expectation values and their derivatives with respect to a control parameter, and can be readily extended to the autocorrelation of arbitrary observables. We validate our method on two examples of critical quantum systems: a critical driven-dissipative resonator, where the bound matches analytical results for the dynamics, and the infinite-range Ising model, where only the steady state is solvable and thus the bound provides information beyond the reach of existing analytical approaches. Our results can be applied to experimentally characterize ultrafast systems, and to theoretically analyze many-body models with dynamics that are analytically or numerically hard.

Górecki, Wojciech [INFN, Pavia]↗

DOE OSTI2025

Time correlations from steady-state expectation values

Górecki, Wojciech [INFN, Pavia]↗

NASA NTRS1995

On the Feasibility of Satellite Altimeter Tomography

The time-varying field of sea surface height (SSH) reflects a large number of dynamical processes including a broad range of baroclinic waves. Inertia-gravity (IG) and Rossby waves (RW) are readily detected in power spectra F(k) of SSH spatial variations, as well as in wavenumber-frequency spectral, ,k), and autocorrelation functions W(). these statistical characteristics contain information on dynamical processes in the upper thermocline. We show that the well-known 3-segment shape of 1-d spectra (based on SSH variations along satellite tracks) is determined by the Internal Rossby radius of deformation and by the degree of nonlinearity of baroclinic IG waves. Analyzing altimeter-based spectra of SSH variations in the light of a recently proposed theory for IG wave turbulence, we demonstrate that baroclinic IG waves are typically highly nonlinear. For a number of mid- and high-latitude regions, the internal Rossby radius and the wave nonlinearity are estimated from T/P data and shown to agree with expected values. The degree of the wave nonlinearity is of great practical interest. In particular, it tells us about the intensity of internal wave breaking. Furthermore, estimating the velocity of baroclinic RW we derive additional information on the upper layer stratification. These experiments point to the feasibility of using observed SSH field statistics (such F(k) and W()) to monitor properties of and dynamical processes in the upper mixed layer of the ocean.

Satellite Altimeter↗

NASA NTRS1976

Cardiovascular and pulmonary dynamics by quantitative imaging

The accuracy and range of studies on cardiovascular and pulmonary functions can be greatly facilitated if the motions of the underlying organ systems throughout individual cycles can be directly visualized and readily measured with minimum or preferably no effect on these motions. Achievement of this objective requires development of techniques for quantitative noninvasive or minimally invasive dynamic and stop-action imaging of the organ systems. A review of advances in dynamic quantitative imaging of moving organs reveals that the revolutionary value of cross-sectional and three-dimensional images produced by various types of radiant energy such as X-rays and gamma rays, positrons, electrons, protons, light, and ultrasound for clinical diagnostic and biomedical research applications is just beginning to be realized. The fabrication of a clinically useful cross-section reconstruction device with sensing capabilities for both anatomical structural composition and chemical composition may be possible and awaits future development.

Wood, E. H.↗

DOE OSTI2023

How Atomic Bonding Plays the Hardness Behavior in the Al–Co–Cr–Cu–Fe–Ni High Entropy Family

A systematic study on a face-centered cubic-based compositionally complex alloy system Al–Co–Cr–Cu–Fe–Ni in its single-phase state is carried out, where a mother senary compound Al 8 Co 17 Cr 17 Cu 8 Fe 17 Ni 33 and five of its suballoys, obtained by removing one element at a time, are investigated and exhaustively analyzed determining the contribution of each alloying element in the solid solution. The senary and the quinaries are compared using experimental techniques including X-ray absorption spectroscopy, X-ray diffraction, transmission electron microscopy, and first principles hybrid Monte Carlo/molecular dynamics simulations. Chemical short-range order and bond length distances have been determined both at the experimental and computational level. Electronic structure and local atomic distortions up to 5.2 Å have been correlated to the microhardness values. A linear regression model connecting hardness with local lattice distortions is presented.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Ensemble modeling of watershed-scale hydrologic effects of short-rotation woody crop production

Short-rotation woody crop (SRWC) production involves a set of silvicultural practices that aim to produce large volumes of biomass over relatively short time frames. The area over which these practices are employed is likely to increase in the coming decades as the demand for bioenergy increases, but the potential effects of this change in land management, including the hydrologic effects, are largely unknown. Here we outline the results from an ensemble modeling study that was developed to forecast the range of potential hydrological responses to the implementation of SRWC production over areas that are large (>1000 ha) relative to the size of individual clearcuts. The three models, SWAT, MIKE-SHE, and Envision-SRS, a physically based model designed to represent watersheds with dynamic land cover, represent a range of simulation tools that include hydrological response to landcover change. Results suggest that SRWC production will affect the hydrologic balance, primarily through changes in the volume of transpired water associated with the rapidly growing young stands. In particular, average annual actual evapotranspiration (ET) rates tend to decline under SRWC production in response to the less mature vegetation. These reductions in ET are balanced in the hydrological cycle through elevated groundwater recharge, expressed in the model results as elevated annual stream discharge.

09 BIOMASS FUELS↗

DOE OSTI2020

Long-range quadrupole electron-phonon interaction from first principles

Lattice vibrations in materials induce perturbations on the electron dynamics in the form of long-range (dipole and quadrupole) and short-range (octopole and higher) potentials. The dipole Fröhlich term can be included in current first-principles electron-phonon (e-ph) calculations and is present only in polar materials. The quadrupole e-ph interaction is present in both polar and nonpolar materials, but currently it cannot be computed from first principles. In this work, we show an approach to compute the quadrupole e-ph interaction and include it in ab initio calculations of e-ph matrix elements. The accuracy of the approach is demonstrated by comparing with direct density functional perturbation theory calculations. We apply our method to silicon as a case of a nonpolar semiconductor and tetragonal PbTiO 3 as a case of a polar piezoelectric material. In both materials we find that the quadrupole term strongly impacts the e-ph matrix elements. Analysis of e-ph interactions for different phonon modes reveals that the quadrupole term mainly affects optical modes in silicon and acoustic modes in PbTiO 3 , although the quadrupole term is needed for all modes to achieve quantitative accuracy. The effect of the quadrupole e-ph interaction on electron scattering processes and transport is shown to be important. Our approach enables accurate studies of e-ph interactions in broad classes of nonpolar, polar, and piezoelectric materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Size-Dependent Thermal Shifts to MOF Nanocrystal Optical Gaps Induced by Dynamic Bonding

Conventional semiconductor nanocrystals exhibit wide-ranging optical behavior, whereas the size-dependent photophysical properties of metal–organic framework (MOF) nanocrystals remain an open research frontier. Furthermore, we present size- and temperature-dependent optical absorption spectra of common MOFs with particle sizes ranging from tens of nanometers to several micrometers. All materials exhibit optical gaps that decrease at elevated temperatures, which we attribute to the dynamic nature of MOF metal–linker bonds. Accordingly, whereas the labile titanium–carboxylate bonds of MIL-125 give rise to bandgaps that red-shift by ~600 meV over 300 K, the more rigid zinc–imidazolate bonds of ZIF-8 produce a red-shift of only ~10 meV. Furthermore, smaller particles induce far larger decreases to optical gaps. Taken together, these results suggest MOF bonding becomes more flexible with smaller nanocrystal sizes, offering a powerful tool for manipulating optical behavior through composition, temperature, and dimensionality.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Time Correlations from Steady-State Expectation Values

Recovering properties of correlation functions is typically challenging. On the one hand, experimentally, it requires measurements with a temporal resolution finer than the system’s dynamics. On the other hand, analytical or numerical analysis requires solving the system evolution. Here, we use recent results of quantum metrology with continuous measurements to derive general lower bounds on the relaxation and second-order correlation times that are both easy to calculate and measure. These bounds are based solely on steady-state expectation values and their derivatives with respect to a system parameter, and can be readily extended to the autocorrelation of arbitrary observables. We validate our method on two examples of critical quantum systems: a critical driven-dissipative resonator, where the bound matches analytical results for the dynamics, and the infinite-range Ising model, where only the steady state is solvable, and thus the bound provides information beyond the reach of existing analytical approaches. Our results can be applied to the experimental characterization of ultrafast systems and to the theoretical analysis of many-body models whose dynamics are hard to compute.

Górecki, Wojciech [INFN, Pavia] (ORCID:00000001991↗

NASA NTRS1955

Flight Test of the Lateral Stability of a 0.133-Scale Model of the Convair XFY-1 Airplane with Windmilling Propellers at Mach Numbers from 0.70 to 1.12 (TED No. NACA DE 369)

A flight test of a rocket-propelled model of the Convair XFY-1 airplane was conducted to determine the lateral stability and control characteristics, The 0.133-scale model had windmilling propellers for this test, which covered a Mach number range of O.70 to 1.12. The center of gravity was located at 13.9 percent of the mean aerodynamic chord. The methods of analysis included both a solution by vector diagrams and simple one- and two-degree-of-freedom methods. The model was both statically and dynamically stable throughout the speed range of the testa The roll damping was good, and the slope of the side-force curve varied little with speed. The rudder was effective throughout the test speed range, although it was reduced to about 43 percent of its subsonic value at supersonic speeds.

Hollinger, James A.↗

DOE OSTI2023

Progress with applications of three-ion ICRF scenarios for fusion research: A review

The viability of magnetic confinement fusion as an energy source depends on achieving the high ion temperatures required for D-T fusion. Among the available techniques, plasma heating with waves in the ion cyclotron range of frequencies (ICRF) is a prominent method for bulk ion heating in fusion plasmas. Furthermore, a detailed understanding of the non-linear physics of alpha heating and the complex impact of MeV-range fast ions on plasma dynamics becomes progressively more important. This paper provides a comprehensive overview of recent developments with the three-ion ICRF scenarios on Alcator C-Mod, ASDEX Upgrade and JET tokamaks. The results demonstrate the flexibility of these novel scenarios for heating bulk ions in D-T ≈ 50%-50% plasmas and efficient generation of MeV-range fast ions in multi-ion species plasmas. In conclusion, several key results relevant for ITER and future fusion reactors are highlighted.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1985

Future possibilities in objective analysis and data assimilation for atmospheric dynamics

The role that dynamics plays in estimating the state of the atmosphere from incomplete and noisy data is reviewed. Objective analysis represents an attempt at relying mostly on the data and minimizing the role of dynamics in the estimation. Data assimilation tries to balance properly the roles of dynamical and observational information. Sequential estimation is presented as the proper framework for understanding this balance, and the Kalman filter as the ideal, optimal procedure for data assimilation. The optimal filter computes forecast error covariances of a given atmospheric model exactly, and hence data assimilation should be closely connected with predictability studies. This connection is described, and consequences drawn for currently active areas of the atmospheric and related sciences, namely, mesoscale meteorology, long range forecasting, and upper ocean dynamics. Possibilities offered by judicious data assimilation in understanding barotropic adjustment, a phenomenon that appears to play a crucial role in atmospheric behavior on the scale of weeks to months, and hence in long range forecasting are addressed.

Ghil, M.↗

NASA NTRS1996

Age-related alterations in the fractal scaling of cardiac interbeat interval dynamics

We postulated that aging is associated with disruption in the fractallike long-range correlations that characterize healthy sinus rhythm cardiac interval dynamics. Ten young (21-34 yr) and 10 elderly (68-81 yr) rigorously screened healthy subjects underwent 120 min of continuous supine resting electrocardiographic recording. We analyzed the interbeat interval time series using standard time and frequency domain statistics and using a fractal measure, detrended fluctuation analysis, to quantify long-range correlation properties. In healthy young subjects, interbeat intervals demonstrated fractal scaling, with scaling exponents (alpha) from the fluctuation analysis close to a value of 1.0. In the group of healthy elderly subjects, the interbeat interval time series had two scaling regions. Over the short range, interbeat interval fluctuations resembled a random walk process (Brownian noise, alpha = 1.5), whereas over the longer range they resembled white noise (alpha = 0.5). Short (alpha s)- and long-range (alpha 1) scaling exponents were significantly different in the elderly subjects compared with young (alpha s = 1.12 +/- 0.19 vs. 0.90 +/- 0.14, respectively, P = 0.009; alpha 1 = 0.75 +/- 0.17 vs. 0.99 +/- 0.10, respectively, P = 0.002). The crossover behavior from one scaling region to another could be modeled as a first-order autoregressive process, which closely fit the data from four elderly subjects. This implies that a single characteristic time scale may be dominating heartbeat control in these subjects. The age-related loss of fractal organization in heartbeat dynamics may reflect the degradation of integrated physiological regulatory systems and may impair an individual's ability to adapt to stress.

NASA Discipline Cardiopulmonary↗

DOE OSTI2023

California's harvested wood products: A time-dependent assessment of life cycle greenhouse gas emissions

Following life-cycle assessment (LCA) methodology, this study presents a state-level estimation of embodied carbon of wood products harvested in 2019 from California and subsequently processed, manufactured, transported, used, and disposed at the end-of-life (EoL). In a conventional static approach to LCA, all GHG emissions were aggregated and considered to occur at year 0 of the given time horizon (500 years in this study) and used a static characterization factor (CF). In dynamic LCA, GHG emissions occurring in different years were considered, and their global warming impact (GWI) was determined using a time-dependent CF over the selected time horizon of 500 years. Four scenarios were developed to examine the impact of EoL choices on GWI. It was found that dynamic GWI for all scenarios ranged from 0.27 to 0.93 million tonne CO₂e, which were 45–73 % lower than those estimated with static LCA approach, indicating that the static LCA approach could lead to an underestimation of the benefits of substituting wood for non-wood products, compared to those based on dynamic LCA approach. This analysis also demonstrated that the choice of EoL treatment option is a key factor affecting the estimated GWI as it directly determines the annual emission of GHGs released into atmosphere and subsequently their warming effect depending on the time harvested wood products (HWPs) spend in the horizon of assessment. Altogether, the dynamic LCA performed in this study enabled more robust interpretations of embodied carbon by including temporal boundaries associated with the HWPs life cycle.

54 ENVIRONMENTAL SCIENCES↗

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