Chemical tuning of electronic and transport properties of the Bi–Se–Te family of topological insulators
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Doyle, Maxwell [Iowa State University; Division of↗
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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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Phase stability, electronic, mechanical, lattice distortion, and thermal properties of complex refractory-based high entropy alloys TiVCrZrNbMoHfTaW with varying elemental ratios
This study examines the intricate area of refractory-based high entropy alloys (RHEAs), focusing on a series of complex compositions involving nine diverse refractory elements: Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W.
Chemistry↗
EvoDiffMol: evolutionary diffusion framework for 3D molecular design with optimized properties
Designing molecules with specific target properties remains a fundamental challenge in computational chemistry. While existing approaches show promise, most rely on simplified representations like SMILES strings or 2D graphs that lack essential three-dimensional geometric information. We present EvoDiffMol, a computational framework that integrates evolutionary algorithms with three-dimensional diffusion models for property-driven molecular generation. The method operates through adaptive evolutionary optimization, where population-based selection guides the generation process toward desired property landscapes. EvoDiffMol supports both unconstrained molecular design and scaffold-constrained generation that preserves fixed substructures while optimizing complementary regions. Comprehensive evaluation demonstrates exceptional performance, achieving the highest drug-likeness score (0.94) among all compared state-of-the-art methods while maintaining excellent validity, uniqueness, and novelty. Beyond single property optimization, the framework demonstrates flexible multi-property optimization capabilities, simultaneously controlling multiple molecular descriptors including synthetic accessibility, lipophilicity, topological polar surface area, and clinically relevant ADMET properties such as cardiotoxicity (hERG) and intestinal permeability (Caco-2). This adaptability spans from simple descriptors to practical pharmaceutical endpoints without requiring complete model retraining. The framework achieves precise control over target property values, generating molecules with properties closely matching specified targets for both single and multiple descriptors. Scaffold-constrained experiments preserve fixed molecular cores while maintaining effective property optimization. The three-dimensional representation offers advantages in maintaining structural validity during iterative optimization, with potential for geometry-aware applications in materials science and drug discovery.
3D molecular generation↗
The NASA Aerospace Battery Safety Handbook
This handbook has been written for the purpose of acquainting those involved with batteries with the information necessary for the safe handling, storage, and disposal of these energy storage devices. Included in the document is a discussion of the cell and battery design considerations and the role of the components within a cell. The cell and battery hazards are related to user- and/or manufacturer-induced causes. The Johnson Space Center (JSC) Payload Safety Guidelines for battery use in Shuttle applications are also provided. The electrochemical systems are divided into zinc anode and lithium anode primaries, secondary cells, and fuel cells. Each system is briefly described, typical applications are given, advantages and disadvantages are tabulated, and most importantly, safety hazards associated with its use are given.
Halpert, Gerald↗
Impact of hydrogenation on the stability and mechanical properties of amorphous boron nitride
Abstract Interconnect materials with ultralow dielectric constant, and good thermal and mechanical properties are crucial for the further miniaturization of electronic devices. Recently, it has been demonstrated that ultrathin amorphous boron nitride (aBN) films have a very low dielectric constant, high density (above 2.1 g cm −3 ), high thermal stability, and mechanical properties. The excellent properties of aBN derive from the nature and degree of disorder, which can be controlled at fabrication, allowing tuning of the physical properties for desired applications. Here, we report an improvement in the stability and mechanical properties of aBN upon hydrogen doping. With the introduction of a Gaussian approximation potential for atomistic simulations, we investigate the changing morphology of aBN with varying H doping concentrations. We found that for 8 at% of H doping, the concentration ofsp 3 -hybridized atoms reaches to a maximum which leads to an improvement of thermal stability and mechanical properties by 20%. These results will be a guideline for experimentalists and process engineers to tune the growth conditions of aBN films for numerous applications.
Materials Science↗
Integrated Process-Structure-Property Simulations for Additive Manufacturing Using the Open-Source Materialite Package
The microstructure and properties of additively manufactured (AM) metals are strongly dependent on process conditions. Therefore, process-structure-property (PSP) simulations are a useful tool for exploring process parameter space, studying process variations, and quantifying uncertainty in material properties. However, integrating process-structure and structure-property simulations often involves connecting multiple software packages. Each package may use unique data structures and require substantial domain knowledge. This presentation demonstrates PSP simulation capabilities of Materialite, an open-source package developed at NASA Langley Research Center. Materialite simplifies model linkages by using a common data structure and model interface, enabling straightforward simulation across a PSP model chain. Physics-based models, including kinetic Monte Carlo and crystal plasticity, are implemented within the package. The model interface is also intended to simplify implementation of new models and enable integration with external simulation tools. Example use cases include uncertainty quantification with PSP models and GPU-accelerated powder bed fusion AM process models.
additive manufacturing↗
Heat Transfer Fluids as Co‐Diluents in Localized High‐Concentration Electrolytes for High‐Rate Lithium Metal Batteries With Enhanced Safety
Localized high-concentration electrolytes (LHCEs) have been identified as promising electrolyte formulations for lithium metal batteries, due to their effective interphase formation and promotion of compact Li deposition, yet their practical implementation is often limited by reduced ion transport kinetics. In this study, two industrially established fluorinated ethers are identified for the first time in battery research as effective co-diluents as they combine a broad electrochemical stability window with a low viscosity and intrinsic non-flammability. Incorporating these components, commonly used as heat transfer fluids, yields safer, less flammable electrolyte formulations with enhanced ion mobilities. In particular, the ternary co-diluent formulation shows improved ion mobility by reducing the electrolyte's viscosity while limiting excessive ion clustering. Based on the improved electrolyte transport kinetics, lower overvoltages and higher Coulombic efficiencies at current densities ≥ 1 mA cm −2 are achieved with the ternary co-diluent blend, resulting in markedly extended cycle life in an application-oriented zero-excess pouch cell compared with the baseline system. Complementary electrochemical and ex situ analysis of harvested electrodes at moderate current densities reveals no discernible differences in interphase morphology and composition, suggesting enhanced ion mobility as the primary cause of the improved high-rate performance.
electrolyte diluent↗
Enhancement of the Physical and Mechanical Properties of Cellulose Nanofibril-Reinforced Lignocellulosic Foams for Packaging and Building Applications
Biobased foams have the potential to serve as eco-friendly alternatives to petroleum-based foams, provided they achieve comparable thermomechanical and physical properties. We propose a facile approach to fabricate eco-friendly cellulose nanofibril (CNF)-reinforced thermomechanical pulp (TMP) fiber-based foams via an oven-drying process with thermal conductivity as low as 0.036 W/(m·K) at a 34.4 kg/m3 density. Acrodur®, iron chloride (FeCl3), and cationic polyacrylamide (CPAM) were used to improve the foam properties. Acrodur® did not have any significant effect on the foamability and density of the foams. Mechanical, thermal, cushioning, and water absorption properties of the foams were dependent on the density and interactions of the additives with the fibers. Due to their high density, foams with CPAM and FeCl3 at a 1% additive dosage had significantly higher compressive properties at the expense of slightly higher thermal conductivity. There was slight increase in compressive properties with the addition of Acrodur®. All additives improved the water stability of the foams, rendering them stable even after 24 h of water absorption.
Chemistry↗
Satellite Material Contaminant Optical Properties
The Air Force Wright Research and Development Center and the Arnold Engineering Development Center are continuing a program for measuring optical effects of satellite material outgassing products on cryo-optic surfaces. Presented here are infrared (4000 to 700 cm -1 ) transmittance data for contaminant films condensed on a 77 K geranium window. From the transmittance data, the contaminant film refractive and absorptive indices (n, k) were derived using an analytical thin-film interference model with a nonlinear least-squares algorithm. To date 19 materials have been studied with the optical contents determined for 13 of those. The materials include adhesives, paints, composites, films, and lubricants. This program is continuing and properties for other materials will be available in the future.
B E Wood↗
Method of tuning physical properties of thermosets
Polymerization-induced phase separation enables fine control over thermoset network morphologies, yielding heterogeneous structures with domain sizes tunable over 1-100 nm. However, the controlled chain-growth polymerization techniques exclusively employed to regulate morphology at these length scales are unsuitable for most thermoset materials typically formed through step-growth mechanisms. By employing binary mixtures in place of the classic constituents of phase-separating thermosets—resin, curing agent, and secondary polymer—facile tunability over morphology can be achieved through a single compositional parameter. Indeed, this method yields morphologies spanning nano-scale to macro-scale, controlled by the relative reactivities and thermodynamic compatibility of the network components. Due to the connection between chain dynamics and microstructure in these materials, the tunable morphology enables exquisite control over glass transition and other physical and mechanical properties.
Jones, Brad Howard↗
Oxidation Chemistry of Bicarbonate and Peroxybicarbonate: Implications for Carbonate Management in Energy Storage
Carbonate formation presents a major challenge to energy storage applications based on low-temperature CO 2 electrolysis and recyclable metal–air batteries. While direct electrochemical oxidation of (bi)carbonate represents a straightforward route for carbonate management, knowledge of the feasibility and mechanisms of direct oxidation is presently lacking. Herein, we report the isolation and characterization of the bis(triphenylphosphine)iminium salts of bicarbonate and peroxybicarbonate, thus enabling the examination of their oxidation chemistry. Infrared spectroelectrochemistry combined with time-resolved infrared spectroscopy reveals that the photoinduced oxidation of HCO 3 – by an Ir(III) photoreagent results in the generation of the short-lived bicarbonate radical in less than 50 ns. The highly acidic bicarbonate radical undergoes proton transfer with HCO 3 – to furnish the carbonate radical anion and H 2 CO 3 , leading to the eventual release of CO 2 and H 2 O, thus accounting for the appearance of H 2 O and CO 2 in both electrochemical and photochemical oxidation experiments. Here, the back reaction of the carbonate radical subsequently oxidizes the Ir(II) photoreagent, leading to carbonate. In the absence of this back reaction, dimerization of the carbonate radical provides entry into peroxybicarbonate, which we show undergoes facile oxidation to O 2 and CO 2 . Together, the results reported identify tangible pathways for the design of catalysts for the management of carbonate in energy storage applications.
25 ENERGY STORAGE↗
Stoichiometry dependent properties of cerium hydride: An active learning developed interatomic potential study
Cerium hydride has a variety of interesting properties, including a known lattice contraction and densification with increasing hydrogen content. However, precise stoichiometric control is not experimentally straightforward and ab initio approaches are not computationally feasible for many properties such as melting and low temperature diffusion. Therefore, we develop a machine-learned interatomic potential for cerium hydride that is valid for H to Ce ratios from 2.0 to 3.0. A query-by-committee active learning approach is used to develop the training set. Leveraging classical molecular dynamics simulations, we assess a range of properties and provide fundamental mechanisms for the trends with stoichiometry. Finally, a majority of the properties follow the trend of lattice contraction, being governed by the stronger lattice binding induced by adding octahedral atoms.
36 MATERIALS SCIENCE↗
Performance of a Regenerative Fuel Cell System for the Lunar Surface
Regenerative fuel cells (RFCs) are an attractive energy storage solution for lunar missions as a technology capable of providing a higher specific energy (i.e., W∙h/kg) than state-of-the-art packaged Li-ion battery systems. An RFC consists of the (1 & 2) electrochemical stacks (chemical to electrical energy conversion to supply electricity to an external load, i.e. the fuel cell reaction, and electrical to chemical energy conversion of supplied electrical power to dissociate water into hydrogen and oxygen gases, i.e. water electrolysis), (3) fluidic conditioning, (4) reactant storage, (5) avionics, (6) power management and distribution (PMAD), and (7) thermal management. NASA’s Glenn Research Center has designed, assembled, and tested a breadboard RFC sys-tem capable of operating autonomously for multiple simulated lunar day/night cycles in a laboratory environment. The system is comprised of a non-flow through proton exchange membrane (PEM) fuel cell stack and a liquid-anode feed PEM electrolyzer (EZ) stack designed to electrochemically compress the reactants at balanced pressures up to 12.4 MPa (1800 psia). The fluidic conditioning, avionics, PMAD, and thermal management sub-systems are largely comprised of commercial-off-the-shelf components for this system-level development effort. The hardware is controlled by a CubeSat space processor running an operational program based on core flight architecture that can control the RFC hardware autonomously through a state machine with fault monitoring. The testing results highlighted here were completed with the system in an open-loop configuration such that reactants generated through water electrolysis were vented while gas cylinders supplied fuel cell operation. The breadboard operated autonomously, but there were five unplanned transitions to a safe state that required a manual restart after reviewing the data, determining a root cause, and implementing a solution. Four of the transitions were caused by the thermal management subsystem and the fifth was caused by a water management control issue in the EZ sub-system. The RFC system operated for over 550 hours with the final cycle being slightly abbreviated due to reasons unrelated to system performance.
Kerrigan Cain↗
Performance of a Regenerative Fuel Cell System for the Lunar Surface
Regenerative fuel cells (RFCs) are an attractive energy storage solution for lunar missions as a technology capable of providing a higher specific energy (i.e., W∙h/kg) than state-of-the-art packaged Li-ion battery systems. An RFC consists of the (1 & 2) electrochemical stacks (chemical to electrical energy conversion to supply electricity to an external load, i.e. the fuel cell reaction, and electrical to chemical energy conversion of supplied electrical power to dissociate water into hydrogen and oxygen gases, i.e. water electrolysis), (3) fluidic conditioning, (4) reactant storage, (5) avionics, (6) power management and distribution (PMAD), and (7) thermal management. NASA’s Glenn Research Center has designed, assembled, and tested a breadboard RFC sys-tem capable of operating autonomously for multiple simulated lunar day/night cycles in a laboratory environment. The system is comprised of a non-flow through proton exchange membrane (PEM) fuel cell stack and a liquid-anode feed PEM electrolyzer (EZ) stack designed to electrochemically compress the reactants at balanced pressures up to 12.4 MPa (1800 psia). The fluidic conditioning, avionics, PMAD, and thermal management sub-systems are largely comprised of commercial-off-the-shelf components for this system-level development effort. The hardware is controlled by a CubeSat space processor running an operational program based on core flight architecture that can control the RFC hardware autonomously through a state machine with fault monitoring. The testing results highlighted here were completed with the system in an open-loop configuration such that reactants generated through water electrolysis were vented while gas cylinders supplied fuel cell operation. The breadboard operated autonomously, but there were five unplanned transitions to a safe state that required a manual restart after reviewing the data, determining a root cause, and implementing a solution. Four of the transitions were caused by the thermal management subsystem and the fifth was caused by a water management control issue in the EZ sub-system. The RFC system operated for over 550 hours with the final cycle being slightly abbreviated due to reasons unrelated to system performance.
Kerrigan Cain↗
Program to develop an inorganic separator for a high temperature silver-zinc battery Quarterly progress report, Oct. 29, 1965 - Jan. 29, 1966
Polyphenylene oxide case and cover mechanical properties determination, and component reliability tests for silver-zinc battery with inorganic separators
MECHANICAL PROPERTY↗
Flash Heating of a Hollow Rod to Determine Thermal Properties
In a nuclear reactor, prolonged exposure to high neutron flux levels can change material properties of reactor components. Due to the danger posed to personnel by highly radioactive components such as spent fuel, noncontact methods must be used to determine these properties. The objective of the current research is to test the viability of using a flash-heating method to determine the thermal diffusivity of a silicon carbide (SiC) tube, which could be used as cladding for a nuclear fuel rod. The flash-heating experiment was conducted at Oak Ridge National Laboratory and temperature results were analyzed as a two-Dimensional cross section which assumed axial symmetry. The model was fitted iteratively to the temperature measurements using nonlinear regression which required values for thermal diffusivity, Biot number and a term to determine the magnitude of the heat absorbed by the flash. The method could be expanded in the future to estimate the thermal diffusivity of spent nuclear fuel rods in an effort to increase the certainty of new reactor designs using precise thermal properties throughout the core life. A statistical analysis of the results of this work is provided as part of the analysis.
McMasters, Robert L [Virginia Military Institute, ↗
A First-Principles Study of the Structural and Thermo-Mechanical Properties of Tungsten-Based Plasma-Facing Materials
Tungsten (W) and tungsten alloys are being considered as leading candidates for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for the design of magnetic and inertial fusion energy reactors are its high melting point, high thermal conductivity, low sputtering yield, and low long-term disposal radioactive footprint. Despite these relevant features, there is a lack of understanding of how the structural and mechanical properties of W-based alloys are affected by the temperature in fusion power plants. In this work, we present a study on the thermo-mechanical properties of five W-based plasma-facing materials. First-principles density functional theory (DFT) calculations are combined with the quasi-harmonic approximation (QHA) theory to investigate the electronic, structural, mechanical, and thermal properties of these W-based alloys as a function of temperature. The coefficient of thermal expansion, temperature-dependent elastic constants, and several elastic parameters, including bulk and Young’s modulus, are calculated. Our work advances the understanding of the structural and thermo-mechanical behavior of W-based materials, thus providing insights into the design and selection of candidate plasma-facing materials in fusion energy devices.
42 ENGINEERING↗
Metallurgical and Thermal Properties of 57Ni-40Ti-3Hf (wt%)
Selected properties of 57Ni-40Ti-3Hf (wt%) were measured to further develop this material for use in aerospace rolling-element bearings. The average grain size and microindentation hardness of the material at room temperature were 90 μm and 549 HV, respectively. From room temperature to 500 °C, electrical resistivity increased from 8.9×10–7 to 11.3×10–7 Ω⋅m, thermal expansion coefficients varied from 1.1×10–5 to 1.2×10–5 mm/mm⋅°C, specific heat increased from 0.44 to 0.53 W⋅sec/g⋅K, thermal diffusivity rose from approximately 0.003 to 0.005 cm2/sec and thermal conductivity increased from approximately 0.09 to 0.19 W/cm⋅K. The behavior of the material can be explained by well-known metallurgical theory. These results are expected to provide a basis for design and modeling of future aerospace components.
rule of mixtures↗