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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Revisiting Structural and Electromechanical Properties of the Lead-free (K,Na)NbO 3 High-Piezoelectric Material

Having lead-free systems with excellent piezoelectric responses is crucial to the development of environmentally friendly electromechanical applications. In this work, we build an effective Hamiltonian model to explore the promising (K x Na 1–x )NbO 3 system, whose rich phase diagram near x = 50% remains poorly understood meanwhile exhibiting a colossal effective piezoelectric response. Thanks to the numerical implementation of this effective Hamiltonian scheme into a Monte Carlo Metropolis algorithm, we reveal striking features. First, a long-period state can be the ground state at low temperatures for some concentrations while only a short-period conventional polar ground state exists for larger x. Second, the electric field-driven transformation, via a first-order transition, of this long-period state into a short-period polar state creates large electromechanical strains (on the order of the percent) and is likely the origin of the colossal piezoelectric response reported in KNN, for which we evaluate an effective piezoelectric coefficient of several thousands of pC/N.

(K,Na)NbO3↗
DOE OSTI2025

H 2 O and CO 2 Sorption in Ion-Exchange Sorbents: Distinct Interactions in Amine Versus Quaternary Ammonium Materials

This article examines how water (H₂O) and carbon dioxide (CO₂) interact with two classes of ion-exchange sorbents — a primary amine sorbent and a quaternary ammonium (QA⁺) sorbent — using calorimetry, thermal gravimetric analysis, gas analysis, and molecular modeling. Here, the QA⁺ sorbent exhibits stronger binding to both H₂O and CO₂ but also shows thermal stability limitations. Mixed-gas experiments reveal that humidity strongly influences CO₂ uptake and that moisture-driven sorbent regeneration enables cyclic moisture swing CO₂ capture, with implications for low-energy CO₂ separation from dilute gas streams.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Cross-scale covariance for material property prediction

A simulation can stand its ground against an experiment only if its prediction uncertainty is known. The unknown accuracy of interatomic potentials (IPs) is a major source of prediction uncertainty, severely limiting the use of large-scale classical atomistic simulations in a wide range of scientific and engineering applications. Here we explore covariance between predictions of metal plasticity, from 178 large-scale (~10 8 atoms) molecular dynamics (MD) simulations, and a variety of indicator properties computed at small-scales (≤10 2 atoms). All simulations use the same 178 IPs. In a manner similar to statistical studies in public health, we analyze correlations of strength with indicators, identify the best predictor properties, and build a cross-scale “strength-on-predictors” regression model. This model is then used to estimate regression error over the statistical pool of IPs. Small-scale predictors found to be highly covariant with strength are computed using expensive quantum-accurate calculations and used to predict flow strength, within the statistical error bounds established in our study.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nitrogen doping–enabled low-temperature capacitance retention in carbon materials

Reliable energy storage at subzero temperatures is crucial for polar and space applications. Nitrogen-doped multiscale porous carbon aerogels deliver 96% capacitance retention at −40 °C and 1.43 Wh L −1 energy density. In conclusion, enhanced nitrogen content and enlarged ion-accessible surface synergistically enable exceptional low-temperature supercapacitor performance.

Materials science↗
DOE OSTI2025

Design of a robot-automated flat plate/reflection geometry x-ray diffraction setup for accelerated materials discovery and structural screening

Here, we report the design, construction, and automation of a flat plate sample loading, alignment, and data acquisition system for X-ray diffraction measurements in reflection geometry implemented at the Stanford Synchrotron Radiation Lightsource. The system is built onto a single platform, enabling facile transferability, and is compartmentalized into sample storage, sample transfer, and sample position/alignment segments. The core feature of this system is a six-axis robotic arm that offers a large range of highly reproducible and programable movements. The degrees of freedom of the robot arm enable adaptability in which movements can be modified to fit various beamline environments and sample configurations. Samples are housed on 3D printed sample mounts, which are arranged onto a 6 × 2 array of sample cassettes capable of holding 7 samples. Using sample mounts designed for solid oxide electrolysis button cells (SOECs), the maximum tray capacity is 84 samples, which can be aligned and run in ~ 24 hours with long exposure scans. The sample array is additionally capable of accommodating a range of sample sizes and geometries due to the rapid 3D printed fabrication. The components of the setup will be described in detail and performance will be demonstrated with a set of representative SOEC and XRD standard samples. Opportunities for future developments and integration with the automated setup are summarized.

08 HYDROGEN↗
DOE OSTI2025

Use of Constrained Gamma Emission Computed Tomography to Evaluate Fission Product Distributions in High-Temperature Materials from a TRISO Fuel Irradiation

An image reconstruction technique was developed to overcome problems with earlier methods of gamma emission computed tomography of graphite rings surrounding the AGR-3/4 TRISO fission product transport experiment. The profiles obtained from the tomography are compared with sampling done via radially resolved destructive sampling techniques. Generally, there is good agreement between profiles measured via destructive sampling of the rings and the tomographic profiles, though at low signal strengths, the tomographic profiles appear elevated.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Re-investigation of moment direction in a Kitaev material α -RuCl 3

Abstract We report x-ray diffraction and resonant elastic x-ray scattering studies on two α -RuCl 3 crystals with distinct magnetic transition temperatures: T N = 7.3 K and 6.5 K. We find that the sample with T N = 6.5 K exhibits a high degree of stacking faults and structural twinning at low temperature, whereas the T N = 7.3 K sample primarily comprises a single domain of R 3 ¯ . Notwithstanding, both samples exhibit an identical zigzag magnetic structure, with magnetic moments pointing away from the honeycomb plane by α = 31 ( 2 ) ∘ . We argue that the identical ordered moment directions in these samples suggest that the intralayer magnetic interactions remain mostly unchanged regardless of T N .

2D magnetism↗
DOE OSTI2026

Dynamics of ballistic photocurrents driven by Coulomb scattering in a two-dimensional material

First-principles real-time time-dependent density-functional theory (rt-TDDFT) calculations reveal the existence of ballistic photocurrents generated by Coulomb scattering, which has not previously been considered as a mechanism for the bulk photovoltaic effect. With monolayer GeS as an example, it is predicted that ballistic currents can be comparable to shift currents under experimentally accessible conditions.

2-dimensional systems↗