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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Controlling structural phases of Sn through lattice engineering

Topology and superconductivity, two distinct phenomena, offer unique insight into quantum properties and their applications in quantum technologies, spintronics, and sustainable energy technologies. Tin (Sn) plays a pivotal role here as an element because of its two structural phases, α-Sn exhibiting topological characteristics and β-Sn showing superconductivity. Here, we demonstrate precise control of these phases in Sn thin films using molecular beam epitaxy with systematically varied lattice parameters of the buffer layer. The Sn films exhibit either β-Sn or α-Sn phases as the buffer layer's lattice constant varies from 6.10 Å to 6.48 Å, spanning the range from GaSb (like InAs) to InSb. Further, the crystal structures of α- and β-Sn films are characterized by x-ray diffraction and confirmed by Raman spectroscopy and scanning transmission electron microscopy. Atomic force microscopy validates the smooth, continuous surface morphology. Electrical transport measurements further verify the phases: resistance drop near 3.7 K for β-Sn superconductivity and Shubnikov-de Haas oscillations for α-Sn topological characteristics. Density functional theory shows that α-Sn is stable under tensile strain and β-Sn under compressive strain, aligning well with experimental findings. Hence, this study introduces a platform controlling Sn phases through lattice engineering, enabling innovative applications in quantum technologies and beyond.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Atomically engineered cobaltite layers for robust ferromagnetism

Emergent phenomena at heterointerfaces are directly associated with the bonding geometry of adjacent layers. Effective control of accessible parameters, such as the bond length and bonding angles, offers an elegant method to tailor competing energies of the electronic and magnetic ground states. In this study, we construct unit-thick syntactic layers of cobaltites within a strongly tilted octahedral matrix via atomically precise synthesis. The octahedral tilt patterns of adjacent layers propagate into cobaltites, leading to a continuation of octahedral tilting while maintaining substantial misfit tensile strain. These effects induce severe rumpling within an atomic plane of neighboring layers, further triggering the electronic reconstruction between the splitting orbitals. First-principles calculations reveal that the cobalt ions transit to a higher spin state level upon octahedral tilting, resulting in robust ferromagnetism in ultrathin cobaltites. This work demonstrates a design methodology for fine-tuning the lattice and spin degrees of freedom in correlated quantum heterostructures by exploiting epitaxial geometric engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Double band inversion in the topological phase transition of Ge 1-x Sn x alloys

Abstract We use first-principles simulation and alchemical mixing approximation to reveal the unique double band inversion and topological phase transition in Ge Sn alloys. Wave function parity, spatial charge distribution and surface state spectrum analyses suggest that the band inversion in Ge Sn is relayed by its first valence band. As the system evolves from Ge to -Sn, its conduction band moves down, and inverts with the first and the second valence bands consecutively. The first band inversion makes the system nontrivial, while the second one does not change the topological invariant of the system. Both of the band inversions yield surface modes spanning the individual inverted gaps, but only the surface mode in the upper gap associates with the nontrivial nature of tensile-strained -Sn.

Physics↗
DOE OSTI2022

Improved Radiative Recombination in AlInGaP LEDs

Direct-emitting red and amber LEDs based on the AlInGaP material system offer a higher efficacy potential than phosphor-converted (pc) red and amber LEDs due to the absence of Stokes losses. Direct red LEDs (~610-620nm) are increasingly used in color-mixed and color-tunable illumination applications, where they have a significant advantage over pc-red LEDs, with high power conversion efficiency (PCE) and narrower emission enabling higher luminous efficacy of radiation (LER). Still, adoption is limited as the complexities associated with mixing different emitters offset the value of the efficacy gain. Adoption of direct amber LEDs (~580-595nm) in illumination applications is virtually non-existent due to their lower PCE and the availability of very efficient pc-amber emitters, which suffer less from Stokes loss and LER penalties associated with the broader bandwidth than pc-red. Further improvement in PCE of direct red and amber LEDs is needed to achieve wider adoption and ultimately enable more energy savings than possible with pc-LEDs. In this project, Lumileds has developed improved high-power amber and red LEDs incorporating tensile-strain barriers into the active region to improve carrier confinement and thereby increase external quantum efficiency (EQE). This approach is most beneficial for the short (amber) end of the AlInGaP wavelength range where carrier confinement is lowest. An EQE of 22% was achieved for amber LEDs, exceeding the project target of 20%

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

On-Demand Designing of Cathode Internal Surface Architecture for Dramatic Enhancement of SOFC Performance and Durability

This project is aimed to design and modify the internal surfaces of porous composite cathode from currently commercially viable Solid Oxide Fuel Cells (SOFCs), using additive manufacturing process of Atomic Layer Deposition (ALD). The material systems being investigated are commercial composite electrodes complex three-dimensional topographies. In term of the chemistry of the ALD layer applied on the internal surface of the porous cathode, this project has employed commercially relevant electrolyte, electrocatalyst and noble metal materials set. Such materials are fully compatible with the commercial fuel cells, and this project has developed special nanostructure on the surface of the commercial composite cathodes. The formation of the designed nanoarchitecture on the surface of SOFC cathode has been achieved through precise control of ALD parameters and their effect on overall cell performance and resultant electrochemical reaction mechanism of cathodes has been investigated through full cell electrochemical performance testing and nanostructure characterization by transmission electron microscopy (TEM). Under the support of this award, following has been achieved: (1). For cathode materials in solid oxide fuel cells (SOFCs), such as perovskite mixed conductor La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3-x (LSCF), cation surface segregation and consequently losing conductivity and active sites for the oxygen reduction reaction (ORR) are problematic. To mitigate the cation segregation and enhance SOFC durability, further decorating the internal backbone surface using the desired electrocatalysts could be a promoting approach. Commonly, the cation segregation such as Sr is very volatile, so the effective surface decoration is ideally conformal. Nevertheless, the conformal surface coating would inevitably alter the ORR pathways that initially take place on the surface of the backbone. To reveal the impact of the conformal coating on both the catalytic activity and the conductivity of the cathode, the unary electrocatalyst of Pt or CoO x , was applied to the LSCF/SDC composite electrode of inherently functional SOFCs, respectively. Both ALD coating layers evolve strong interaction with the LSCF composite cathode. Upon operations, the Pt coating layer remains conformal on LSCF grain surfaces but turns into discrete particles on SDC grain surfaces. Meanwhile, CoO x conformal coating grows to be the discrete nanograins on both the LSCF and SDC grains. ALD coating of the cathode alone reduces the ohmic resistance up to 28 % for the entire cells. The increased conductivity induced by the ALD coating of Pt or CoO x is ascribed to different mechanisms. For the inherent functional SOFCs, the present study presents a novel and feasible approach to apply a conformal, dense coating layer on the surface of a mixed conductor, simultaneously increasing the conductivity and durability of the SOFC cathode. (2). High resistance of the oxygen electrode still significantly hinders the state-of-the-art Solid Oxide Fuel Cells (SOFCs). In particular, for an oxygen electrode consisting of mixed electronic and ionic conductors, such as perovskite lanthanum strontium cobalt ferrite (LSCF), it deteriorates due to its low chemical stability of the grain surface. Such degradation is often associated with the segregation of cations. To prevent the cation surface segregation and its resultant perovskite phase decomposition, we demonstrate a conformal ultra-thin (7-10 nm) surface heterogeneous coating layer consisting of subjacent discrete Pt nanoparticles capped with a superjacent fully dense conformal CoO x layer. The performance studies indicate the ALD coating reduces the cell series resistance by up to 40 %. The conformal CoO x layer consists of randomly orientated but single-layered nanograins, with high-density intergranular and surface grain boundaries serving as the electrochemical reaction sites and facilitating mass transport. The conformal coating layer appears to have successfully suppressed the Sr outward diffusion and confined the Sr enriched layer to a ~ 2 nm interface perovskite phase between the coating layer and the LSCF grain surface. Moreover, this ultra-thin Sr enriched perovskite layer presumably possesses high oxygen vacancy and high ionic conductivity and further imposes tensile strain to the LSCF grain surfaces. With the combination of a conformal CoO x nanoionics, Sr enriched layer, and its strained interface, the ALD coating induced surface layer is estimated to have a conductivity of ~ 1.27x10 4 S/cm, which is over two orders magnitude of that from LSCF at 750 ºC.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Fast Neutron Irradiation Embrittlement-ductilitization of an Iron-based Amorphous Alloy using In Situ Synchrotron X-ray Diffraction

Amorphous Fe-based nanostructured alloy coatings thermally sprayed on bcc steel substrate, were subjected to neutron irradiation doses up to 2 × 10 19 n/cm 2 . It is shown that the interplay between embrittlement and recovery of ductility is governed by amorphous to crystallization transition and phase decomposition in which temperature and irradiation dose have reciprocal effects. Microscopic (X-ray diffraction) observations on the behavior of the amorphous Fe-based alloy are correlated with relevant macroscopically observed mechanical behavior. It is shown that amorphous Fe-based alloy coatings maintain and even enhance their amorphous structure with irradiation, exhibit radiation-induced restoration of thermally-induced embrittlement and finally exhibit resistance to ductility loss up to the fluence of 2 × 10 18 n/cm 2 and good thermal stability up to 350 °C. The latter is deduced from X-ray diffraction experiments of in-situ tensile strain application on the irradiated coating.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Method of protecting sulfur cathode materials for alkali metal-sulfur secondary battery

Provided is a method of producing a rechargeable alkali metal-sulfur cell, comprising: (a) providing an anode layer; (b) providing particulates comprising primary particles of a sulfur-containing material encapsulated or embraced by a thin layer of a conductive sulfonated elastomer composite, wherein the conductive sulfonated elastomer composite comprises from 0% to 50% by weight of a conductive reinforcement material dispersed in a sulfonated elastomeric matrix material, and the conductive sulfonated elastomer composite has a thickness from 1 nm to 10 μm, a fully recoverable tensile strain from 2% to 500%, a lithium ion conductivity from 10−7 S/cm to 5×10−2 S/cm, and an electrical conductivity from 10−7 S/cm to 100 S/cm; (c) forming the particulates, a resin binder, and an optional conductive additive into a cathode layer; and (d) combining the anode layer, the cathode layer, an optional porous separator, and an electrolyte to form the alkali metal-sulfur cell.

Zhamu, Aruna↗
DOE OSTI2021

Alkali metal-sulfur secondary battery containing cathode material particulates

Provided is a rechargeable alkali metal-sulfur cell comprising an anode active material layer, an electrolyte, and a cathode active material layer comprising multiple particulates, wherein at least one of the particulates comprises one or a plurality of sulfur-containing material particles being embraced or encapsulated by a thin layer of a conductive sulfonated elastomer composite having from 0.01% to 50% by weight of a conductive reinforcement material dispersed in a sulfonated elastomeric matrix material, wherein the conductive reinforcement material is selected from graphene sheets, carbon nanotubes, carbon nanofibers, metal nanowires, conductive polymer fibers, or a combination thereof and the composite has a recoverable tensile strain from 2% to 500%, a lithium ion conductivity from 10−7 S/cm to 5×10−2 S/cm, and a thickness from 0.5 nm to 10 μm. This battery exhibits an excellent combination of high sulfur content, high sulfur utilization efficiency, high energy density, and long cycle life.

Zhamu, Aruna↗
DOE OSTI2026

Understanding Fundamental Mechanisms Behind Anomalous Segregation Behavior at Grain Boundaries during Diffusional Creep

Recent experimental studies in a nickel (Ni)-rhenium (Re) alloy demonstrated anisotropic elemental segregation around grain boundaries (GBs) while under tensile strain. Some GBs showed Re enrichment, while others showed Re depletion. We hypothesize that differing vacancy fluxes to GBs, caused by the anisotropic elastic stresses generated within the polycrystal, results in anisotropic creep-induced segregation (CIS) and grain growth. Using molecular dynamics simulations, we developed a mechanistic understanding of CIS and determined the contribution of elastic stresses and grain growth in Ni-Re alloys. We find that the stress state of the GB significantly changes the segregation energy profile for Re atoms, leading to significant Re redistribution. Further, as the GB migrates, the segregation/desegregation tendency of Re leads to bands of Re enrichment/depletion. Our results have important consequences for the quantitative predictions of diffusion creep and for the design of high-temperature creep-resistant Ni alloys.

36 - MATERIALS SCIENCE↗
DOE OSTI2023

Strain effects on Auger–Meitner recombination in silicon

We study the effects of compressive and tensile biaxial strain on direct and phonon-assisted Auger–Meitner recombination (AMR) in silicon using first-principles calculations. We find that the application of strain has a non-trivial effect on the AMR rate. For most AMR processes, the application of strain increases the AMR rate. However, the recombination rate for the AMR process involving two holes and one electron is suppressed by 38% under tensile strain. We further analyze the specific phonon contributions that mediate the phonon-assisted AMR mechanism, demonstrating the increased anisotropy under strain. In conclusion, our results indicate that the application of tensile strain increases the lifetime of minority electron carriers in p-type silicon and can be leveraged to improve the efficiency of silicon devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tensile testing and fracture mechanism analysis of polyvinyl alcohol nanofibrous webs

Abstract A tensile properties testing study was conducted to understand the influence of thickness, cross‐head speed (speed of testing), gauge length (GL; specimen test length), and sample shape on important tensile properties of polyvinyl alcohol (PVA) nanofiber webs. The effects of each testing parameter on load at break, extension at break, Young's modulus, and tensile stress–strain curve of PVA nanofiber webs are analyzed. The Welch two sample t ‐tests show the significant difference among tested data. Using interaction plots, two‐way analysis of variance, and margin mean plots, the interaction effects among testing parameters have been analyzed. Of all the factors, cross‐head speed, the interaction among GL, and sample thickness (GL: Thickness) and the interaction among GL, testing speed and sample thickness (GL: Speed: Thickness) have significant influence on the tensile properties of PVA nanofiber webs. Moreover, the hypothesized model of mechanism of tensile strain–stress curve of PVA nanofiber webs has been proposed. Based on the model, the tensile strain–stress curve can be split into three stages: linear elastic, partial break up, and complete breakage. This study will provide a better understanding of tensile testing parameters' effects and their interaction effects on the tensile properties of nanowebs.

Lou, Lihua↗
DOE OSTI2020

Mechanical and self-healing behavior of low carbon engineered cementitious composites reinforced with PP-fibers

While the ultrahigh tensile ductility and superior durability of Engineered Cementitious Composites (ECC) have been demonstrated, the relatively high energy and carbon intensity, as well as high material cost present potential impediments to broader ECC applications. The objective of this research is to develop a more sustainable and cost-effective ECC. The ordinary Portland cement (OPC) and the commonly used PVA fiber in conventional ECC were replaced by limestone calcined clay cement (LC3) and polypropylene (PP) fiber, respectively. The ECC compressive strength, tensile stress-strain relationship, and microcrack self-healing behavior were studied at three water to binder ratios (0.3, 0.2, 0.16). The novel LC3-PP-ECC showed a tensile strain capacity of greater than 6% and an intrinsically tight crack width below 82 μm when loaded to 1% tensile strain. Further, the LC3-PP-ECC demonstrated efficient recovery of the composite tensile ductility and ultimate tensile strength through self-healing. Compared to typical ECC made with OPC and PVA fiber, the material cost, embodied energy and carbon footprint of LC3-PP-ECC are reduced by 61%, 45%, and 48%, respectively. Here, the superior mechanical properties and durability combined with the low environmental impact and cost for material production promote LC3-PP-ECC as a sustainable material for structural and non-structural applications.

42 ENGINEERING↗
DOE OSTI2022

Prediction of strain, inter-layer interaction and critical current in CORC ® wires under axial strain by T-A modeling

Superconducting conductors on round core (CORC ® ) cables and wires can meet the needs of large high-field magnets, such as particle accelerators and compact nuclear fusion machines, due to their simple cabling process, high current-carrying capacity and reliable operation under high mechanical stresses. Many high-field magnets require CORC ® cables to carry a current of thousands of amperes in a background magnetic field exceeding 20 T. As a result, the large electromagnetic forces will deform the cable in the axial direction due to hoop stress and in the transverse direction by compressive stress. Therefore, it is essential to determine the irreversible deformation limit of the CORC ® cable under axial tensile load and optimize the cabling parameters to potentially extend this limit. Analytical and numerical methods are developed to assess the performance degradation of CORC ® wires under axial tensile load. The strain level, interlayer contact pressure and friction and their impact on the critical current are calculated by combining the mechanical response and the T-A method. Analyzing the results shows that the winding angle of the tape and the Poisson’s ratio of the inner core are key factors affecting the irreversible tensile strain limit of CORC ® wires. The smaller the winding angle and the higher the Poisson’s ratio of the inner core, the higher the irreversible tensile strain limit. For multi-layer CORC ® wires, the initial contact pressure caused by the cabling process must also be considered. The inter-layer interaction is coupled with the tape strain of each layer. The results of this research can serve as a basis for optimizing and designing CORC ® wires with extended irreversible strain limits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Cyclic deformation and lattice strain distribution of high Nb containing TiAl alloy

Low cycle fatigue of lamellar TiAl with 8.5 at.-%Nb was studied with a total strain amplitude of 0.28% at three temperatures: room temperature, 750°C and 900°C. At room temperature, the material exhibited cyclic hardening and the fracture mode was mainly interlamellar. At 750°C and 900°C, the material showed cyclic softening and the fracture mode was translamellar. The lattice strain in γ phase was almost tensile and larger tensile lattice strain in γ phase seems detrimental. Besides, the opposite direction of {201} γ and {100} α2 lead to crack propagation along α 2 /γ interfaces. B2/β o phase always suffered compressive lattice strain in the tests. Finally, the destruction of lamellar microstructure was the reason for colony refinement at 750°C and 900°C.

phase transformation↗
DOE OSTI2020

Applying Dynamic Strain on Thin Oxide Films Immobilized on a Pseudoelastic Nickel-Titanium Alloy

Direct alteration of materials structure/function through strain is a burgeoning area of research that has allowed for novel properties of materials to emerge. Tuning materials structure can be achieved by controlling an external force imposed on materials and inducing stress-strain responses (i.e., applying dynamic strain). Electroactive thin films are typically deposited on shape or volume tunable elastic substrates, where mechanical loading (i.e. compression or tension) can affect films structure and function through imposed strain. Here we summarize methods for straining n-type doped titanium dioxide (TiO2) films prepared by a thermal treatment of a pseudo-elastic nickel-titanium alloy. The main purpose of the described methods is to study how strain affects electrocatalytic activities of metal oxide, specifically hydrogen evolution and oxygen evolution reactions. The same system can be adapted to study the effect of strain more broadly. Strain engineering can be applied for optimization of a material function, as well as for design of adjustable, multifunctional (photo)electrocatalytic materials under external stress control.

92 SC - Basic Energy Sciences (BES) (SC-22)↗
DOE OSTI2025

Probing the role of local tunnel variations in early-stage lithiation of α-MnO₂ nanowires via in situ TEM

Understanding lithium-ion transport in tunnel-structured manganese oxides is essential for designing high-performance lithium-ion battery electrode materials. Here, we elucidate the early-stage lithiation mechanism of potassium-stabilized α-MnO 2 nanowires using in situ transmission electron microscopy (TEM) coupled with electron energy-loss spectroscopy (EELS), high-resolution TEM (HRTEM), and geometric phase analysis (GPA). Real-time TEM imaging reveals clear volume expansion at the reaction front, while EELS analysis uncovers lithium-ion diffusion far beyond this region, where no visible expansion is observed, indicating fast, defect-assisted transport. GPA and HRTEM analyses show that localized tensile and compressive strain fields, originating from pre-existing local tunnel structural variations, persist after lithiation. The tensile-strained regions enable lithium-ion insertion with minimal lattice distortion, offering additional free volume that facilitates rapid lithium-ion accommodation ahead of the structural transformation. Our results demonstrate a local tunnel variation-mediated fast diffusion pathway that precedes bulk reaction, underscoring the critical role of local strain in enabling early-stage lithium transport. Given the structural versatility of MnO 2 and its ability to accommodate diverse atomic arrangements beyond the well-known tunnel phases (β-, γ-, δ-, λ-, R-phases), our findings highlight the importance of understanding and engineering local structural environments. This work provides fundamental insights into the interplay between defects, strain, and ion dynamics, and presents defect engineering as a promising approach to enhance both rate performance and structural stability in manganese-based cathodes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Dynamic Tensile Response of a Fe–49Co–2V Alloy at Various Strain Rates and Temperatures

Soft ferromagnetic alloys are often utilized in electromagnetic applications due to their desirable magnetic properties. In support of these applications, the ferromagnetic alloys are also required to bear mechanical load under various loading and environmental conditions. In this study, a Fe–49Co–2V alloy was dynamically characterized in tension with a Kolsky tension bar and a Drop–Hopkinson bar at various strain rates and temperatures. Dynamic tensile stress–strain curves of the Fe–49Co–2V alloy were obtained at strain rates ranging from 40 to 230 s -1 and temperatures from - 100 to 100 °C. All dynamic tensile stress–strain curves exhibited an initial linear elastic response to an upper yield followed by Lüders band response and then a nearly linear work-hardening behavior. The yield strength of this material was found to be sensitive to both strain rate and temperature, whereas the hardening rate was independent of strain rate or temperature. The Fe–49Co–2V alloy exhibited a feature of brittle fracture in tension under dynamic loading with no necking being observed.

36 MATERIALS SCIENCE↗