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Results for “multifunctional materials”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Hierarchical Hybrid Multifunctional Materials through Interface Engineering

This project focuses on the development of stimuli-responsive hybrid multifunctional materials. We place emphasis on the design, synthesis, structural characterization, evaluation of functional properties (electronic, thermal and optical) of several (1-x)Cu 2 Se/(x)WBGS hierarchical bulk composites between Cu 2 Se, a narrow band gap semiconductor (NBGS), with a range of wider band gap semiconductors (WBGS) such as CuMSe 2 (M = Al, Ga, In, Fe, Cr) and Cu 4 TiSe 4 . Cu2Se is a well-studied NBGS with excellent thermoelectric properties (high electrical conductivity, large thermopower, etc.) while CuMSe 2 and Cu 4 TiSe 4 are high performance solar absorber materials (large band gap, large absorption coefficient, etc.). Our primary objectives are (i) to demonstrate the ability to integrate dissimilar functional properties such as large optical absorption coefficient and high electronic conductivity, within (1-x)Cu 2 Se/(x)WBGS composite; and (ii) to establish the correlation between the hierarchical structural entanglement of Cu 2 Se with WBGS (CuMSe 2 or Cu 4 TiSe 4 ) phase, the interactions between native electronic defects within the coexisting phases in the resulting (1-x)Cu 2 Se/(x)WBGS bulk composites , and the impacts on their electronic conductivity, thermal transport and optical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Two-dimensional multifunctional materials from endohedral fullerenes

A multifunctional two-dimensional (2D) material is theoretically predicted based on systematic ab initio calculations and model simulations for the honeycomb lattice of endohedral fullerene W@C 28 molecules. It has structural bistability, ferroelectricity, multiple magnetic phases, and excellent valley characters and can be easily functionalized by the proximity effect with magnetic isolators such as MnTiO 3 . Furthermore, we may also manipulate the valley Hall and spin transport properties by selectively switching a few W@C 28 molecules to the metastable phase. These conclusions contribute to integrating different functions in a single 2D material for technological innovations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Crafting Multifunctional Materials with Tailored Mechanical and Magnetic Properties by Solid-State Non-equilibrium Processing

Aluminum matrix composites hold promise for creating lightweight structural components with multifunctional properties. Nonetheless, achieving desired magnetic or electrical characteristics without compromising their fundamental mechanical properties presents a significant challenge. Here, in this study, we explore mechanical stir-based extrusion as a solid-state metalworking technique to develop fine-grained microstructures and highly refined metallic composites. Our study focuses on creating a SmCo 5 -reinforced aluminum matrix composite using solid stir extrusion (SSE) and assessing its microstructure, mechanical, and magnetic properties through a comprehensive suite of characterization tools, including x-ray diffraction, electron microscopy, and magnetometry. Our findings reveal that incorporating a small amount (3.76 wt.%) of SmCo 5 phase in a non-heat-treatable, non-magnetic aluminum alloy via SSE yields a composite that exhibits good hard magnetic characteristics with a large coercivity (H ci = 13.5 kOe) and improved mechanical properties. This study underscores non-equilibrium processing via solid-state high-speed stirring as a compelling method for crafting multifunctional materials with tailored mechanical and magnetic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Turning dead leaves into an active multifunctional material as evaporator, photocatalyst, and bioplastic

Large numbers of leaves fall on the earth each autumn. The current treatments of dead leaves mainly involve completely destroying the biocomponents, which causes considerable energy consumption and environmental issues. It remains a challenge to convert waste leaves into useful materials without breaking down their biocomponents. Here, we turn red maple dead leaves into an active three-component multifunctional material by exploiting the role of whewellite biomineral for binding lignin and cellulose. Owing to its intense optical absorption spanning the full solar spectrum and the heterogeneous architecture for effective charge separation, films of this material show high performance in solar water evaporation, photocatalytic hydrogen production, and photocatalytic degradation of antibiotics. Furthermore, it also acts as a bioplastic with high mechanical strength, high-temperature tolerance, and biodegradable features. These findings pave the way for the efficient utilization of waste biomass and innovations of advanced materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Revisiting two thiophosphate compounds constituting d 0 transition metal HfP 2 S 6 and d 10 transition metal α-Ag 4 P 2 S 6 as multifunctional materials for combining second harmonic generation response and photocurrent response

Two acentric thiophosphate compounds, HfP 2 S 6 and α-Ag 4 P 2 S 6 , are revisited and studied as infrared nonlinear optical materials. HfP 2 S 6 and α-Ag 4 P 2 S 6 were structurally characterized without any property measurements. Here, in this work, HfP 2 S 6 and α-Ag 4 P 2 S 6 were synthesized via high temperature salt flux reactions. Low-temperature polymorph acentric α-Ag 4 P 2 S 6 was purified and grown as mm-sized crystals with the aid of AgBr flux. The AgBr flux was revealed to play an important role in stabilizing the acentric α-Ag 4 P 2 S 6 . The acentric α-Ag 4 P 2 S 6 transforms to centrosymmetric β-Ag 4 P 2 S 6 at 850(5) K, which is revealed by differential scanning calorimetry (DSC) analysis and powder X-ray diffraction experiments. HfP 2 S 6 and α-Ag 4 P 2 S 6 are discovered by UV-vis spectrum measurements as indirect bandgap semiconductors with bandgaps of 2.2(1) eV and 2.5(1) eV, respectively, which is supported by DFT calculations and TB-LMTO-ASA calculations. The bonding pictures of α-Ag 4 P 2 S 6 were studied by crystal orbital Hamilton population calculations (COHP) coupled with electron localization function (ELF) analysis. DFT calculations predict that HfP 2 S 6 and α-Ag 4 P 2 S 6 would exhibit different optical performances regardless of being constructed from identical [P 2 S 6 ] motifs. HfP 2 S 6 exhibits a low second harmonic generation (SHG) response, ~0.21 × AGS (for the sample of particle size of 25 μm). α-Ag 4 P 2 S 6 possesses moderate SHG response, ~0.61 × AGS (for the sample of particle size of 225 μm) coupled with a high laser damage threshold (LDT) of ~3.2 × AGS. Characteristics of high ambient stability, moderate bandgap and SHG response, type-I phase-matching capability, and high LDT together with the easy growth of large crystals make α-Ag 4 P 2 S 6 attractive for future infrared nonlinear optical applications. Photocurrent measurements found that α-Ag 4 P 2 S 6 and β-Ag 4 P 2 S 6 have high photocurrent response, 165 nA cm -2 and 135 nA cm -2 , respectively. α-Ag 4 P 2 S 6 is a new multifunctional material of the ternary Ag–P–S system, which combines nonlinear optical (NLO) properties and photocurrent response.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Tailoring Negative Thermal Expansion via Tunable Induced Strain in La–Fe–Si-Based Multifunctional Material

Zero thermal expansion (ZTE) composites are typically designed by combining positive (PTE) with negative thermal expansion (NTE) materials acting as compensators and have many diverse applications, including in high-precision instrumentation and biomedical devices. La(Fe 1-x ,Si x )13-based compounds display several remarkable properties, such as giant magnetocaloric effect and very large NTE at room-temperature. Both are linked via strong magnetovolume coupling, which leads to sharp magnetic and volume changes occurring simultaneously across first-order phase transitions; the abrupt nature of these changes makes them unsuitable as thermal expansion compensators. To make these materials more useful practically, the mechanisms controlling the temperature over which this transition occurs and the magnitude of contraction need to be controlled. In this work, ball-milling was used to decrease particles and crystallite sizes and increase the strain in LaFe 11.9 Mn 0.27 Si 1.29 H x alloys. Such size and strain tuning effectively broadened the temperature over which this transition occurs. The material’s NTE operational temperature window was expanded, and its peak was suppressed by up to 85%. This work demonstrates that induced strain is the key mechanism controlling these materials’ phase transitions. This allows the optimization of their thermal expansion towards room-temperature ZTE-applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Lithium cuprate, a multifunctional material for NO selective catalytic reduction by CO with subsequent carbon oxide capture at moderate temperatures

Li 2 CuO 2 was evaluated as a possible catalyst for the NO selective catalytic reduction (NO SCR) by CO. The initial idea was supported by ab initio thermodynamic analysis. This analysis showed that NO SCR was favored by using Li 2 CuO 2 as a catalyst, based on the calculated heat of reaction and Gibbs free energy. The NO SCR reaction was evaluated under dynamic, isothermal and cyclic conditions using different NO : CO ratios (2 : 1, 1 : 1 and 1 : 2). The dynamic and isothermal experiments showed that Li 2 CuO 2 does reduce NO in the presence of CO to reach higher conversions (>90%) between 400 and 450 °C. However, it must be mentioned that the catalytic process was reduced once some of the produced CO 2 was captured on the ceramic. At that point, Li 2 CuO 2 acts as a bifunctional material, catalyzing the NO SCR reaction and capturing some of the produced CO 2 . Moreover, cyclic experiments evidenced high NO reduction. Finally, a different set of experiments showed that this catalytic reduction performed differently if NO and CO were previously fed. Finally, when lithium cuprate is previously carbonated (initial CO feed), the catalytic reaction does not complete. In contrast, when there was a previous nitrate formation (initial NO feed), the reaction reached 100% efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

All Solid State Batteries Enabled by Multifunctional Electrolyte Materials

Solid Power has teamed with University of California San Diego to develop a high energy, long life, low cost, and safe all-solid-state-battery (ASSB). The battery is enabled by a multifunctional solid state electrolyte (SSE). The project enables scalable production of large format solid state batteries required by the vehicle market and building domestic battery manufacturers as leaders in the global vehicle ASSB production. In the project, the multifunctional SSE materials have been developed and optimized with ionic conductivity ≥ 5 mS/cm and electrochemical stability 0 – 4.5V. SSE separator films have been coated by using a roll-to-roll process with thickness ≤ 40 µm. All-solid-state NMC-Li pouch cells containing the developed SSE have been assembled. A cycle life of > 750 at 100% DOD and 45 °C has been demonstrated in a full pouch cell.

25 ENERGY STORAGE↗
DOE OSTI2021

ZIF-8 derived carbon materials with multifunctional selective adsorption abilities

We report a family of carbon materials (denoted SFZ8C) prepared from templated carbonization of zeolitic imidazolate framework-8 (ZIF-8) in NaCl-ZnCl 2 eutectic salt. The hard-templating effect of the salt is utilized to sustain the framework and maximize the porosity during carbonization. In addition to rich surface nitrogen and oxygen species, SFZ8Cs have large specific surface area. These combined features give rise to excellent adsorption properties for light hydrocarbon gases. SFZ8Cs have both C 2 H 2 /CO 2 selective and C 3 /C 2 selective adsorption, as well as the ability to selectively remove impurities from methane. Particularly noteworthy is the excellent C 3 /C 2 selective adsorption performance by SFZ8C-900. Its propane/ethane selectivity (7.68) is on par with the best value (7.72) reported so far, yet SFZ8C-900 excels in propane uptake capacity. Here, the multifunctional properties together with the ease for the mass production make SFZ8Cs promising for a number of important applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Methods and apparatus for additive manufacturing utilizing multifunctional composite materials, and articles made therefrom

A method of depositing a multiphase material. The method includes providing a Continuous Multifunctional Composite (CMC) phase containing at least one continuous element in a polymeric matrix, passing the CMC phase through a feeding system containing a cutting system, producing a predetermined length of the CMC phase, providing a flow a molten polymer such that the molten polymer and the CMC phase are merged into a continuous co-extrusion nozzle so as to produce a co-extruded multiphase material, and depositing the co-extruded multiphase material onto a surface. An apparatus for depositing a multiphase material. The apparatus contains a co-extrusion nozzle, a means to introduce a CMC phase and a molten polymer into the co-extrusion nozzle, such that the molten polymer and the CMC phase are co-extruded and deposited on a surface. An article containing a CMC phase containing continuous elements embedded in a polymer resin forming a multiphase structure.

Barocio, Eduardo↗
DOE OSTI2023

Methods and apparatus for additive manufacturing utilizing multifunctional composite materials, and articles made therefrom

A method of depositing a multiphase material. The method includes providing a Continuous Multifunctional Composite (CMC) phase containing at least one continuous element in a polymeric matrix, passing the CMC phase through a feeding system containing a cutting system, producing a predetermined length of the CMC phase, providing a flow a molten polymer such that the molten polymer and the CMC phase are merged into a continuous co-extrusion nozzle so as to produce a co-extruded multiphase material, and depositing the co-extruded multiphase material onto a surface. An apparatus for depositing a multiphase material. The apparatus contains a co-extrusion nozzle, a means to introduce a CMC phase and a molten polymer into the co-extrusion nozzle, such that the molten polymer and the CMC phase are co-extruded and deposited on a surface. An article containing a CMC phase containing continuous elements embedded in a polymer resin forming a multiphase structure.

Barocio, Eduardo↗
DOE OSTI2023

Methods and apparatus for additive manufacturing utilizing multifunctional composite materials, and articles made therefrom

A method of depositing a multiphase material. The method includes providing a Continuous Multifunctional Composite (CMC) phase containing at least one continuous element in a polymeric matrix, passing the CMC phase through a feeding system containing a cutting system, producing a predetermined length of the CMC phase, providing a flow a molten polymer such that the molten polymer and the CMC phase are merged into a continuous co-extrusion nozzle so as to produce a co-extruded multiphase material, and depositing the co-extruded multiphase material onto a surface. An apparatus for depositing a multiphase material. The apparatus contains a co-extrusion nozzle, a means to introduce a CMC phase and a molten polymer into the co-extrusion nozzle, such that the molten polymer and the CMC phase are co-extruded and deposited on a surface. An article containing a CMC phase containing continuous elements embedded in a polymer resin forming a multiphase structure.

Barocio, Eduardo↗
DOE OSTI2025

Machine learning enabled discovery of superhard and ultrahard carbon polymorphs

The demand for multifunctional materials has motivated the move from near-equilibrium materials to metastable i.e. out-of-equilibrium phases that can meet several desired target properties. The search for such metastable phases with exotic properties is non-trivial and often serendipitous. Inverse design approaches based on evolutionary search have been powerful tools, but such traditional searches have focused on identifying primarily stable and metastable materials with the lowest enthalpy. The inverse design of materials, with a focus on a desired property such as, for example, hardness is a challenging task because of the expensive computational cost involved in sampling multiple structures. The recent advances in machine learning have brought new powerful AI techniques to the forefront which can potentially revolutionize the inverse design and discovery of materials, especially metastable phases capable of meeting multifunctionality. Here, in this work, we develop and apply an automated reinforcement learning workflow for inverse design that integrates first principles physics and atomistic simulations with machine learning (ML), and high-performance computing to allow rapid exploration of the superhard and ultrahard metastable phases of Carbon. We demonstrate an automatic machine learning based inverse design workflow to map new undiscovered metastable states ranging from near equilibrium to those far-from-equilibrium that satisfy multiple property objectives, specifically bulk moduli, shear moduli and hardness. We create a comprehensive library of carbon stable and metastable phases with varying hardness and subsequently shortlist 10 top performing candidate carbon structures, including two newly reported phases, based on their hardness and characterize their temperature dependent mechanical properties. A neural network model is built using featurization of allotropes of carbon to predict the quasi-harmonic Gibbs free energies. The Gibbs free energies of the top performing phases are analyzed to get an estimate of the experimental synthesizability of these superhard and ultrahard carbon phases. In general, we show using machine learning based inverse design approaches how hitherto inaccessible metastable states can be identified and potentially synthesized to meet the demand for multifunctional materials.

Balasubramanian, Karthik [Univ. of Illinois, Chica↗
DOE OSTI2026

Phase Diagrams and Piezoelectric Properties of Wurtzite Al1-x-yScxGdyN Heterostructural Alloys

Ternary nitride alloys based on wurtzite AlN are a promising platform to realize functional materials, particularly ferroelectrics and optical emitters, that can smoothly integrate with conventional microelectronics. Here, a strategic design is presented to enable multifunctional materials by substituting multiple elements into AlN to create quaternary nitride alloys. By combining computational predictions and combinatorial thin film synthesis, the phase diagram of these quaternary Al-Sc-Gd-N alloys (or pseudo-ternary heterostructural AlN-ScN-GdN alloys) is successfully predicted as a function of effective temperature, and we experimentally grow Al1-x-xScxGdyN thin films for the first time. It is revealed that Al1-x-xScxGdyN crystallizes in a wurtzite-derived structure for X + y <~ 0.35, consistent with the calculated phase diagram. The computational investigation explores whether co-substitution induces cooperative effects on these alloys' piezoelectric and ferroelectric properties, finding that it is beneficial for reducing the polarization switching barrier. We calculate that Al1-x-xScxGdyN thin films should display ferroelectric switching. This is supported by our experimental measurements of a high optical bandgap, enhanced piezoelectric coefficient, and a change in the calculated polarization switching mechanism, and we achieve preliminary ferroelectric switching that experimentally realizes the prediction. Overall, our work sets the foundation toward quaternary wurtzite-nitride-based multifunctional materials, including piezoelectrics, ferroelectrics, and possibly even multiferroics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Multifunctional Metal–Oxide Nanocomposite Thin Film with Plasmonic Au Nanopillars Embedded in Magnetic La 0.67 Sr 0.33 MnO 3 Matrix

Searching for multifunctional materials with tunable magnetic and optical properties has been a critical task toward the implementation of future integrated optical devices. Vertically aligned nanocomposite (VAN) thin films provide a unique platform for multifunctional material designs. In this work, a new metal–oxide VAN has been designed with plasmonic Au nanopillars embedded in a ferromagnetic La 0.67 Sr 0.33 MnO 3 (LSMO) matrix. Such Au–LSMO nanocomposite presents intriguing plasmon resonance in the visible range and magnetic anisotropy property, which are functionalized by the Au and LSMO phase, respectively. Furthermore, the vertically aligned nanostructure of metal and dielectric oxide results in the hyperbolic property for near-field electromagnetic wave manipulation. Such optical and magnetic response could be further tailored by tuning the composition of Au and LSMO phases.

36 MATERIALS SCIENCE↗