Oak Ridge National Laboratory

Origin of the low thermal conductivity and thermal properties of BaIn2Te4

Materials research involving multinary chalcogenide compositions for technologically significant applications continues to attract attention, and an understanding of the thermal properties of materials is essential for all technologically significant applications. Herein we repor...

Redox Buffering and Corrosion in Molten Chloride Salts Dictated by Chlorobasicity

Abstract This study establishes an in situ synchrotron approach to directly link molten-salt chemistry, redox-buffer speciation, and alloy corrosion in chloride melts. Using a first-of-its-kind corrosion cell coupled to simultaneous X-ray absorption spectroscopy (XAS) and X-ray f...

Time-of-Flight Secondary Ion Mass Spectrometry for Characterization of Ir-Based Catalysts for PEM Water Electrolyzers

Abstract Iridium-based catalysts remain essential for enabling durable oxygen evolution in proton-exchange membrane water electrolyzers (PEMWEs), yet their surface and subsurface chemistries remain insufficiently resolved by conventional characterization methods. Here, we establi...

Formation of Calcium Carbonate under Permanent Magnetic Fields: Insights from X-Ray Scattering and Molecular Dynamics Simulations

Abstract Electromagnetic treatment has been used in water desalination to control mineral scale formation and maximize membrane performance. However, the mechanism(s) by which external fields influence mineral scale formation remain poorly understood. This study used X-ray scatte...

Ice-ray pentagonal packing of pseudo-fivefold helices

While fivefold point symmetry is common in nature, fivefold spatial symmetry is seldom observed. Regular pentagons cannot tile a plane without leaving voids, and even the densest “ice-ray” packing is exceptionally rare. Fivefold helices are equally elusive. We report a small mole...

Morphology and Ion Transport in Zwitterionic Polysiloxanes

Abstract The recent discovery of superionic conductivity in doped polyzwitterions (PZIs) has opened a new direction for polymer electrolytes (PEs). Solid-state battery research is currently dominated by inorganic electrolytes due to their rigidity and high conductivity, but they...

Enhanced biomass production by engineering gibberellin signaling in Populus

Tao Yao, Sanskriti Dwivedi, Lindsay P Brown, Rohit Kousika, Natalie G Aldrich, Margot S S Chen, María A Ortega, William P Bewg, Brent Lieb, McKenna Coile,

Antiferromagnetism and tightly bound Cooper pairs induced by kinetic frustration

Antiferromagnetism and superconductivity are often viewed as competing orders in correlated electron systems. Here, we demonstrate that kinetic frustration in hole motion facilitates their coexistence within the square-lattice repulsive Hubbard model. Combining exact analytical s...

Project: Privacy-Preserving Federated Learning for Science

This repository is part of a U.S. Department of Energy (DOE) Advanced Scientific Computing Research (ASCR) project focused on developing privacy-preserving federated learning approaches for scientific foundation models. The project aims to advance secure, trustworthy, and sustain...

Symbolic ensemble learning enables discovery of fast accurate physics-based interatomic potentials

Machine learning has transformed materials simulation by delivering force fields with ab initio accuracy, yet bridging the gap between high-dimensional regression and physical interpretability remains a grand challenge. Conventional analytical potentials offer transparency but of...

Negatively Charged Polysaccharide Stabilizes Amorphous Strontium Sulfate Precursor Phase

Abstract Biomineralization describes how living organisms orchestrate the synthesis of functional inorganic materials for structural protection or mechanical support. Mineralization under biological regulation often involves amorphous mineral phases, such as amorphous calcium car...

Beyond Scalar Objectives: Expert-Feedback-Driven Autonomous Experimentation for Scientific Discovery at the Nanoscale

Abstract Self-driving laboratories or autonomous experimentation are emerging as transformative platforms for accelerating scientific discovery. Bayesian optimization (BO) is among the most widely used machine learning frameworks in self-driving laboratories, but these BO-based f...

Physics-Based Dynamic Modeling of Hydro Generator Cooling System Using Plant Data, Empirical Heat Transfer Correlations and Reduced Parameter Estimation

Hydro-generator cooling arrays are sparsely instrumented, limiting estimation of heat-exchanger (HX) parameters from plant data for thermal modeling. This study develops and validates a 48-state quasi-linear parameter-varying (qLPV) gray-box model for twelve fin-and-tube air-to-w...

Outcomes for American Indian and Alaska Native Populations With Cancer in Traditional Medicare

Importance American Indian and Alaska Native patients represent a uniquely vulnerable population in the US. Epidemiological studies have shown significant health disparities within this group. Contemporary outcomes and utilization studies of cancer in this population could aid in...

Adsorption of Polyolefins from Alkanes on Alumina and Silica

Abstract Heterogeneous catalytic deconstruction of polyolefins offers a promising route to upcycle plastic waste into higher-value products, yet the fundamental insights needed to control product distributions remain limited. As the reactions proceed, deconstruction generates a d...

Annealing SrTiO3 produces an iron-rich surface layer

SrTiO3 (STO) is among the most widely used substrates in complex oxide heterostructure research, yet the role of its trace impurity content in determining interface properties remains poorly understood. Here, we show that high-temperature annealing (the standard procedure for pre...

Correlating biaxial stress to metastable phases in Hf0.5Zr0.5O2 on substrates with different coefficients of thermal expansion

The effects of biaxial stress in hafnium zirconium oxide (HZO) thin films on the phase constitution and dielectric response are studied through the preparation of HZO films on substrates with coefficients of thermal expansion (CTE) ranging from 0.52 to 12.97 × 10−6 K−1. X-ray dif...

Urban heat mitigation: A multi-scenario evaluation of cool and green envelope strategies across Hot Desert climate

Cities are experiencing intensified warming due to rapid population influx and the resulting demand for residential and commercial infrastructure. This urban expansion increases air temperatures relative to surrounding areas, known as the urban heat island effect. While many stud...

Solvation Mediates the Mechanisms of Homogeneous Co-Electrocatalysis at Interfaces

Abstract Electrochemical reactions occur near electrode surfaces─this interfacial environment has long obscured the mechanistic insight required to improve selectivity and overall rates. While traditional linear spectroscopies can be used to probe bulk chemical changes, the inter...

The Importance and Rarity of Spatial Replication in Landscape Genetics

Abstract Purpose of Review Conserving ecological connectivity is important for maintaining resilient and genetically diverse populations. Landscape genetic analyses represent a powerful tool to help model connectivity for conservation, but there exist risks in improper extrapolat...