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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Achieving 5.9% elastic strain in kilograms of metallic glasses: Nanoscopic strain engineering goes macro

The ideal elastic limit is the upper bound of the achievable strength and elastic strain of solids. However, the elastic strains that bulk materials can sustain are usually below 2%, due to the localization of inelastic deformations at the lattice scale. In this study, we achieved >5% elastic strain in bulk quantity of metallic glass, by exploiting the more uniform and smaller-magnitude atomic-scale lattice strains of martensitic transformation as a loading medium in a bulk metallic nanocomposite. The self-limiting nature of martensitic transformation helps to prevent lattice strain transfer that leads to the localization of deformation and damage. This lattice strain egalitarian strategy enables bulk metallic materials in kilogram-quantity to achieve near-ideal elastic limit. This concept is verified in a model in situ bulk amorphous (TiNiFe)-nanocrystalline (TiNi(Fe)) composite, in which the TiNiFe amorphous matrix exhibits a maximum tensile elastic strain of similar to 5.9%, which approaches its theoretical elastic limit. As a result, the model bulk composite possesses a large recoverable strain of similar to 7%, a maximum tensile strength of above 2 GPa, and a large elastic resilience of similar to 79.4 MJ/m 3 . The recoverable strain and elastic resilience are unmatched by known high strength bulk metallic materials. This design concept opens new opportunities for the development of high-performance bulk materials and elastic strain engineering of the physiochemical properties of glasses.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High strain-rate compression behavior of polymeric rod and plate Kelvin lattice structures

The compressive high strain-rate behavior of polymeric Kelvin lattice structures with rod-based or plate-based unit cells was investigated through experimental techniques and finite element simulations. Polymeric lattice structures with 5x5x5 unit cell geometries were manufactured on the millimeter scale using vat polymerization additive manufacturing and tested at low (0.001/s) and high (1000/s) strain-rates. High strain-rate experiments were performed and validated for a viscoelastic split-Hopkinson (Kolsky) pressure bar system (SHPB) coupled with high-speed imaging and digital image correlation (DIC). Experimental results at both low and high strain-rates show the formation of a localized deformation band which was more prevalent in low relative density specimens and low strain-rate experiments. Strain-rate effects of lattice specimens strongly correlate with effects of the base polymer material; both bulk polymer and lattice specimen demonstrated strain-rate hardening, strain-rate stiffening, and decreased fracture strain under dynamic loading. Results show mechanical failure properties and energy absorption depended strongly on the relative density of the lattice specimen and exhibited distinct scaling between relative density and geometry type (rod, plate) and loading rate. High relative density plate-lattices demonstrated inferior mechanical properties to rod-lattices; however, there exists a critical relative density for a given mechanical property (17%- 28%) below which plate-lattices outperform rod-lattices of similar mass. As a result, high strain-rate explicit finite element simulations were performed and showed good agreement with the mechanical failure trends and deformation modes observed in the experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Three-dimensional atomic structure and local chemical order of medium- and high-entropy nanoalloys

Medium- and high-entropy alloys (M/HEAs) mix several principal elements with near-equiatomic composition and represent a model-shift strategy for designing previously unknown materials in metallurgy, catalysis and other fields. One of the core hypotheses of M/HEAs is lattice distortion, which has been investigated by different numerical and experimental techniques. However, determining the three-dimensional (3D) lattice distortion in M/HEAs remains a challenge. Moreover, the presumed random elemental mixing in M/HEAs has been questioned by X-ray and neutron studies, atomistic simulations, energy dispersive spectroscopy and electron diffraction, which suggest the existence of local chemical order in M/HEAs. However, direct experimental observation of the 3D local chemical order has been difficult because energy dispersive spectroscopy integrates the composition of atomic columns along the zone axes and diffuse electron reflections may originate from planar defects instead of local chemical order. Here, in this work, we determine the 3D atomic positions of M/HEA nanoparticles using atomic electron tomography and quantitatively characterize the local lattice distortion, strain tensor, twin boundaries, dislocation cores and chemical short-range order (CSRO). We find that the high-entropy alloys have larger local lattice distortion and more heterogeneous strain than the medium-entropy alloys and that strain is correlated to CSRO. We also observe CSRO-mediated twinning in the medium-entropy alloys, that is, twinning occurs in energetically unfavoured CSRO regions but not in energetically favoured CSRO ones, which represents, to our knowledge, the first experimental observation of correlating local chemical order with structural defects in any material. We expect that this work will not only expand our fundamental understanding of this important class of materials but also provide the foundation for tailoring M/HEA properties through engineering lattice distortion and local chemical order.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Antiferroelectric Ceramics for Energy–Efficient Capacitors by Theory–Guided Discovery

Antiferroelectric ceramics, via the electric-field-induced antiferroelectric (AFE)–ferroelectric (FE) phase transitions, show great promise for high-energy-density capacitors. Yet, currently, only 70–80% energy release is found during a charge–discharge cycle. Here, for PbZrO 3 -based oxides, geometric nonlinear theory of martensitic phase transitions is applied (first used to guide supercompatible shape-memory alloys) to predict the reversibility of the AFE–FE transition by using density-functional theory to assess AFE/FE interfacial lattice-mismatch strain that assures ultralow electric hysteresis and extended fatigue lifetime. A good correlation of mismatch strain with electric hysteresis, hence, with energy efficiency of AFE capacitors is observed. Here, guided by theory, high-throughput material search is conducted and AFE compositions with a near-perfect charge–discharge energy efficiency (98.2%), i.e., near-zero hysteresis are discovered. And the fatigue life of the capacitor reaches 79.5 million charge–discharge cycles, a factor of 80 enhancement over AFE ceramics with large electric hysteresis.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Local Lattice Deformation of Tellurene Grain Boundaries by Four-Dimensional Electron Microscopy

Two-dimensional (2D) tellurene is a promising competitor for the fabrication of ultrathin optoelectronic devices belonging to a new family of monoelemental 2D materials. Furthermore, the precise fabrication and characterization of tellurene and its lattice defects is of utmost importance to determine device reliability and predict functionality, yet it remains experimentally challenging. The rapid growth of the four-dimensional scanning transmission electron microscopy (4D-STEM) technique as well as postprocessing tools now allows for structural analysis with nanometer-scale resolution over a broad range of length scales. Here, we use 4D-STEM to reveal the three-dimensional (3D) atomic structure of the characteristic grain boundary in 2D tellurium formed through a new microwave-enabled chemical self-assembly. Strain and lattice parameter maps permit the reconstruction of the roughness of the grain boundary and suggest that its formation is promoted by a wedge of helical atomic chains along the [0001] crystallographic direction. The observation of wrinkles at the grain boundary is found to be the dominant relaxation mechanism. Insights into the formation mechanism are elucidated by mapping the lattice parameters as the first demonstration of local in-plane and out-of-plane unit cell variation in a nanometer-by-nanometer real-space array.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Strain release by 3D atomic misfit in fivefold twinned icosahedral nanoparticles with amorphization and dislocations

Multiple twinning to form fivefold twinned nanoparticles in crystal growth is common and has attracted broad attention ranging from crystallography research to physical chemistry and materials science. Lattice-misfit strain and defects in multiple twinned nanoparticles (MTP) are key to understand and tailor their electronic properties. However, the structural defects and related strain distributions in MTPs are poorly understood in three dimensions (3D). Here, we show the 3D atomic misfit and strain relief mechanism in fivefold twinned icosahedral nanoparticles with amorphization and dislocations by using atomic resolution electron tomography. We discover a two-sided heterogeneity in variety of structural characteristics. A nearly ideal crystallographic fivefold face is always found opposite to a less ordered face, forming Janus-like icosahedral nanoparticles with two distinct hemispheres. The disordered amorphous domains release a large amount of strain. Molecular dynamics simulations further reveal the Janus-like icosahedral nanoparticles are prevalent in the MTPs formed in liquid-solid phase transition. This work provides insights on the atomistic models for the modelling of formation mechanisms of fivefold twinned structures and computational simulations of lattice distortions and defects. We anticipate it will inspire future studies on fundamental problems such as twin boundary migration and kinetics of structures in 3D at atomic level.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Interplay of Nanoscale Strain and Smectic Susceptibility in Kagome Superconductors

Exotic quantum solids can host electronic states that spontaneously break rotational symmetry of the electronic structure, such as electronic nematic phases and unidirectional charge density waves (CDWs). When electrons couple to the lattice, uniaxial strain can be used to anchor and control this electronic directionality. Here, we reveal an unusual impact of strain on unidirectional “smectic” CDW orders in kagome superconductors AV 3⁢ Sb 5 using spectroscopic-imaging scanning tunneling microscopy. We discover local decoupling between the smectic electronic director axis and the direction of anisotropic strain. While the two can generally be aligned along the same direction in regions of a small CDW gap, the tendency for alignment decreases in regions where the CDW gap is the largest. This feature, in turn, suggests nanoscale variations in smectic susceptibility, which we attribute to a combination of local strain and electron correlation strength. Overall, we observe an unusually high decoupling rate between the smectic electronic director of the three-state Potts order and anisotropic strain, revealing weak smectoelastic coupling in the CDW phase of kagome superconductors. This finding is phenomenologically different from the extensively studied nematoelastic coupling in the Ising nematic phase of Ising nematic phase of Fe-based superconductor bulk single crystals, providing a contrasting picture of how strain can control electronic unidirectionality in different families of quantum materials.

Wang, Yidi [Boston College, Chestnut Hill, MA (Uni↗
DOE OSTI2020

Structural Manipulation of Phase Transitions by Self‐Induced Strain in Geometrically Confined Thin Films

Strain engineering is a well-known method often used to tune material properties in thin films. The most studied sources of strain are lattice mismatch and differential thermal contraction between the substrate and film. However, in materials which undergo a structural phase transition (SPT), a third and often overlooked source of strain may play a very significant role. If the substrate confines the area of the film, the SPT may induce stress which changes the evolution of the transition. This is a 2D analog of the isochoric phase transition between water and ice, where the freezing point drops below 0 °C. To illustrate this, the prototypical Mott insulator V 2 O 3 which has an SPT coupled to a metal–insulator transition is used to show how self-induced strain can drastically alter structural and electronic properties. This effect provides an elegant approach for mapping the phase diagram of the SPT and the transitions coupled to it. Moreover, the magnitude of self-straining is tunable by modifying the substrate morphology. Furthermore, this effect may be important for numerous materials which exhibit an SPT and are subjected to geometrical constraints.

Kalcheim, Yoav↗
DOE OSTI2022

Strain‐Driven Mixed‐Phase Domain Architectures and Topological Transitions in Pb 1− x Sr x TiO 3 Thin Films

Abstract The potential for creating hierarchical domain structures, or mixtures of energetically degenerate phases with distinct patterns that can be modified continually, in ferroelectric thin films offers a pathway to control their mesoscale structure beyond lattice‐mismatch strain with a substrate. Here, it is demonstrated that varying the strontium content provides deterministic strain‐driven control of hierarchical domain structures in Pb 1− x Sr x TiO 3 solid‐solution thin films wherein two types, c / a and a 1 / a 2 , of nanodomains can coexist. Combining phase‐field simulations, epitaxial thin‐film growth, detailed structural, domain, and physical‐property characterization, it is observed that the system undergoes a gradual transformation (with increasing strontium content) from droplet‐like a 1 / a 2 domains in a c / a domain matrix, to a connected‐labyrinth geometry of c / a domains, to a disconnected labyrinth structure of the same, and, finally, to droplet‐like c / a domains in an a 1 / a 2 domain matrix. A relationship between the different mixed‐phase modulation patterns and its topological nature is established. Annealing the connected‐labyrinth structure leads to domain coarsening forming distinctive regions of parallel c / a and a 1 / a 2 domain stripes, offering additional design flexibility. Finally, it is found that the connected‐labyrinth domain patterns exhibit the highest dielectric permittivity.

Kavle, Pravin↗
DOE OSTI2020

Imaging phonon dynamics with ultrafast electron microscopy: Kinematical and dynamical simulations

Ultrafast x-ray and electron scattering techniques have proven to be useful for probing the transient elastic lattice deformations associated with photoexcited coherent acoustic phonons. Indeed, femtosecond electron imaging using an ultrafast electron microscope (UEM) has been used to directly image the influence of nanoscale structural and morphological discontinuities on the emergence, propagation, dispersion, and decay behaviors in a variety of materials. Here, we describe our progress toward the development of methods ultimately aimed at quantifying acoustic-phonon properties from real-space UEM images via conventional image simulation methods extended to the associated strain-wave lattice deformation symmetries and extents. Using a model system consisting of pristine single-crystal Ge and a single, symmetric Lamb-type guided-wave mode, we calculate the transient strain profiles excited in a wedge specimen and then apply both kinematical- and dynamical-scattering methods to simulate the resulting UEM bright-field images. While measurable contrast strengths arising from the phonon wavetrains are found for optimally oriented specimens using both approaches, incorporation of dynamical scattering effects via a multi-slice method returns better qualitative agreement with experimental observations. Contrast strengths arising solely from phonon-induced local lattice deformations are increased by nearly an order of magnitude when incorporating multiple electron scattering effects. We also explicitly demonstrate the effects of changes in global specimen orientation on the observed contrast strength, and we discuss the implications for increasing the sophistication of the model with respect to quantification of phonon properties from UEM images.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Strain dependence of Auger recombination in 3 μm GaInAsSb/GaSb type-I active regions

We differentiate the effect of strain induced by lattice-mismatched growth from strain induced by mechanical deformation on cubic nonradiative Auger recombination in narrow-gap GaInAsSb/GaSb quantum well (QW) heterostructures. The typical reduction in the Auger coefficient observed with lattice-mismatched growth appears to be due to the concomitant compositional change rather than the addition of strain, with implications for mid-IR semiconductor laser design. We induced a range of internal compressive strain in five samples from -0.90% to -2.07% by varying the composition during the growth and mechanically induced a similar range of internal strain in analogous quantum well membrane samples. We performed time-resolved photoluminescence and differential reflectivity measurements to extract the carrier recombination dynamics, taken at 300 K with carrier densities from 2.7 × 10 18 cm -3 to 1.4 × 10 19 cm -3 . We observed no change with strain in the cubic Auger coefficient of samples that were strained mechanically, but we did observe a trend with strain in samples that were strained by the QW alloy composition. Measured Auger coefficients ranged from 3.0 × 1 0 - 29 cm 6 s -1 to 3.0 × 1 0 - 28 cm 6 s -1 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ultralow-Strain Zn-Substituted Layered Oxide Cathode with Suppressed P2–O2 Transition for Stable Sodium Ion Storage

Layered transition metal oxides have drawn much attention as a promising candidate cathode material for sodium-ion batteries. However, their performance degradation originating from strains and lattice phase transitions remains a critical challenge. Herein, a high-concentration Zn-substituted Na x MnO 2 cathode with strongly suppressed P2–O2 transition is investigated, which exhibits a volume change as low as 1.0% in the charge/discharge process. Additionally, such ultralow strain characteristics ensure a stable host for sodium ion storage, which significantly improves the cycling stability and rate capability of the cathode material. Also, the strong coupling between the highly reversible capacity and the doping content of Zn in Na x MnO 2 is investigated. It is suggested that a reversible anionic redox reaction can be effectively triggered by Zn ions and is also highly dependent on the Zn content. Such an ion doping strategy could shed light on the design and construction of stable and high-capacity sodium ion host.

25 ENERGY STORAGE↗
DOE OSTI2020

Relationship among the Crystal Structure, Texture, and Macroscopic Properties of Tetragonal (Pb,La)(Zr,Ti)O 3 Ferroelectrics Investigated by In Situ High-Energy Synchrotron Diffraction

In situ diffraction investigations have played an important role in experimentally revealing the mechanism of piezoelectric and ferroelectric properties. In this study, a pure tetragonal ferroelectric ceramic of La-doped PbZr 0.5 Ti 0.5 O 3 (LaPZT50) was investigated to eliminate the complex influence of phase coexistence. The electric field evolutions of the crystal structure, domain switching, and lattice deformation of the tetragonal phase have been revealed by in situ high-energy synchrotron X-ray diffraction. Furthermore, we found that the crystal structure of LaPZT50 is quite stable, showing a negligible change in the Pb–O bond length, unit cell volume, and spontaneous polarization upon application of an in situ external electric field. Importantly, the maximum macroscopic polarization of tetragonal LaPZT50 is defined by the 111-oriented grains. As determined by the intensity difference, the switching of non-180° domains plays a more significant role in contributing to the macroscopic strain than lattice deformation. These results further imply that the phase coexistence around the morphotropic phase boundary facilitates domain wall motion in the tetragonal phase and improves the ferroelectric and piezoelectric properties.

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

Induced Ferromagnetism in Epitaxial Uranium Dioxide Thin Films

Abstract Actinide materials have various applications that range from nuclear energy to quantum computing. Most current efforts have focused on bulk actinide materials. Tuning functional properties by using strain engineering in epitaxial thin films is largely lacking. Using uranium dioxide (UO 2 ) as a model system, in this work, the authors explore strain engineering in actinide epitaxial thin films and investigate the origin of induced ferromagnetism in an antiferromagnet UO 2 . It is found that UO 2+ x thin films are hypostoichiometric ( x <0) with in‐plane tensile strain, while they are hyperstoichiometric ( x >0) with in‐plane compressive strain. Different from strain engineering in non‐actinide oxide thin films, the epitaxial strain in UO 2 is accommodated by point defects such as vacancies and interstitials due to the low formation energy. Both epitaxial strain and strain relaxation induced point defects such as oxygen/uranium vacancies and oxygen/uranium interstitials can distort magnetic structure and result in magnetic moments. This work reveals the correlation among strain, point defects and ferromagnetism in strain engineered UO 2+ x thin films and the results offer new opportunities to understand the influence of coupled order parameters on the emergent properties of many other actinide thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A highly efficient atomically thin curved PdIr bimetallene electrocatalyst

Abstract The multi-metallene with an ultrahigh surface area has great potential in precise tuning of surface heterogeneous d-electronic correlation by surface strain effect for the distinctive surface electronic structure, which is a brand new class of promising 2D electrocatalyst for sustainable energy device application. However, achieving such an atomically thin multi-metallene still presents a great challenge. Herein, we present a new synthetic method for an atomic-level palladium-iridium (PdIr) bimetallene with an average thickness of only ∼1.0 nm for achieving superior catalysis in the hydrogen evolution reaction (HER) and the formic acid oxidation reaction (FAOR). The curved PdIr bimetallene presents a top-ranked high electrochemical active area of 127.5 ± 10.8 m2 gPd+Ir−1 in the reported noble alloy materials, and exhibits a very low overpotential, ultrahigh activity and improved stability for HER and FAOR. DFT calculation reveals that the PdIr bimetallene herein has a unique lattice tangential strain, which can induce surface distortion while concurrently creating a variety of concave-convex featured micro-active regions formed by variously coordinated Pd sites agglomeration. Such a strong strain effect correlates the abnormal on-site active 4d10-t2g-orbital Coulomb correlation potential and directly elevates orbital-electronegativity exposure within these active regions, resulting in a preeminent barrier-free energetic path for significant enhancement of FAOR and HER catalytic performance.

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

Additive‐Free, Low‐Temperature Crystallization of Stable α‐FAPbI 3 Perovskite

Abstract Formamidinium lead triiodide (FAPbI 3 ) is attractive for photovoltaic devices due to its optimal bandgap at around 1.45 eV and improved thermal stability compared with methylammonium‐based perovskites. Crystallization of phase‐pure α‐FAPbI 3 conventionally requires high‐temperature thermal annealing at 150 °C whilst the obtained α‐FAPbI 3 is metastable at room temperature. Here, aerosol‐assisted crystallization (AAC) is reported, which converts yellow δ‐FAPbI 3 into black α‐FAPbI 3 at only 100 °C using precursor solutions containing only lead iodide and formamidinium iodide with no chemical additives. The obtained α‐FAPbI 3 exhibits remarkably enhanced stability compared to the 150 °C annealed counterparts, in combination with improvements in film crystallinity and photoluminescence yield. Using X‐ray diffraction, X‐ray scattering, and density functional theory simulation, it is identified that relaxation of residual tensile strains, achieved through the lower annealing temperature and post‐crystallization crystal growth during AAC, is the key factor that facilitates the formation of phase‐stable α‐FAPbI 3 . This overcomes the strain‐induced lattice expansion that is known to cause the metastability of α‐FAPbI 3 . Accordingly, pure FAPbI 3 p–i–n solar cells are reported, facilitated by the low‐temperature (≤100 °C) AAC processing, which demonstrates increases of both power conversion efficiency and operational stability compared to devices fabricated using 150 °C annealed films.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Interface-driven magnetic anisotropy in relaxed La 0.7 Sr 0.3 CrO 3 /La 0.7 Sr 0.3 MnO 3 heterostructures on MgO

We investigate the structural and magnetic properties of La 0.7 Sr 0.3 CrO 3 /La 0.7 Sr 0.3 MnO 3 (LSMO) heterostructures grown on (001)-oriented MgO by molecular beam epitaxy. Due to the large film-substrate lattice mismatch, strain relaxation is found to occur within the first 2–3 unit cells (uc) of the film as evidenced by reflection high energy electron diffraction and high-resolution synchrotron x-ray reciprocal space mapping. Furthermore, we find that the presence of the LSCO spacer and capping layers leads to ferromagnetism in ultra-thin LSMO layers with thicknesses of the order of 2 uc with the magnetic easy axis oriented in the film plane. Net magnetic moments of 1.4 and 2.4 μ B /Mn are measured for (2 uc LSCO/2 uc LSMO) and (2 uc LSCO/4 uc LSMO) superlattices, respectively, by superconducting quantum interference device magnetometry. The effective magnetic anisotropy of the relaxed (2 uc LSCO/4 uc LSMO) heterostructure is found to be an order of magnitude higher than bulk LSMO highlighting the critical role of interfacial interactions in tuning magnetic anisotropy at complex oxide interfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Effect of Impurities on the Redox Properties of Goethite

Iron oxide minerals regulate the flux of electrons in the environment and are important hosts for trace and minor, yet critical, elements. Here, we present the first evidence of a direct link between the local coordination environments of Ni and Zn and the redox properties of their host phase goethite (α-FeOOH), the most abundant Fe(III) (oxyhydr)oxide at Earth’s surface. Here, we used aqueous redox measurements to show that the redox potential E H 0 , and hence the mineral’s stability, follows the order: pure goethite ≥ Zn-goethite > Ni-goethite. Parallel X-ray absorption and scattering measurements demonstrate, using quantum-informed analysis, that the local coordination environment of the smaller impurity, Ni, causes more bulk strain energy than Zn, which nearly accounts for the difference in E H 0 between Ni- and Zn-goethite. Our theory-informed, experimental study reveals how two common impurities affect the stability of goethite with implications for the biogeochemical reactivity of Fe(III) (oxyhydr)oxide in mediating elemental and electron fluxes in the environment.

42 ENGINEERING↗