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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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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Establishing charge-transfer excitons in 2D perovskite heterostructures

Charge-transfer excitons (CTEs) immensely enrich property-tuning capabilities of semiconducting materials. However, such concept has been remaining as unexplored topic within halide perovskite structures. Here, we report that CTEs can be effectively formed in heterostructured 2D perovskites prepared by mixing PEA 2 PbI 4 :PEA 2 SnI 4 , functioning as host and guest components. Remarkably, a broad emission can be demonstrated with quick formation of 3 ps but prolonged lifetime of ~0.5 μs. This broad PL presents the hypothesis of CTEs, verified by the exclusion of lattice distortion and doping effects through demonstrating double-layered PEA 2 PbI 4 /PEA 2 SnI 4 heterostructure when shearing-away PEA 2 SnI 4 film onto the surface of PEA 2 PbI 4 film by using hand-finger pressing method. The below-bandgap photocurrent indicates that CTEs are vital states formed at PEA 2 PbI 4 :PEA 2 SnI 4 interfaces in 2D perovskite heterostructures. Electroluminescence shows that CTEs can be directly formed with electrically injected carriers in perovskite LEDs. Clearly, the CTEs presents a new mechanism to advance the multifunctionalities in 2D perovskites.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Pressure-tuned quantum criticality in the large-D antiferromagnet DTN

Strongly correlated spin systems can be driven to quantum critical points via various routes. In particular, gapped quantum antiferromagnets can undergo phase transitions into a magnetically ordered state with applied pressure or magnetic field, acting as tuning parameters. These transitions are characterized by z = 1 or z = 2 dynamical critical exponents, determined by the linear and quadratic low-energy dispersion of spin excitations, respectively. Employing high-frequency susceptibility and ultrasound techniques, we demonstrate that the tetragonal easy-plane quantum antiferromagnet NiCl 2 · 4SC(NH 2 ) 2 (aka DTN) undergoes a spin-gap closure transition at about 4.2 kbar, resulting in a pressure-induced magnetic ordering. The studies are complemented by high-pressure-electron spin-resonance measurements confirming the proposed scenario. Powder neutron diffraction measurements revealed that no lattice distortion occurs at this pressure and the high spin symmetry is preserved, establishing DTN as a perfect platform to investigate z = 1 quantum critical phenomena. The experimental observations are supported by DMRG calculations, allowing us to quantitatively describe the pressure-driven evolution of critical fields and spin-Hamiltonian parameters in DTN.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Observation of interlayer plasmon polaron in graphene/WS 2 heterostructures

Harnessing electronic excitations involving coherent coupling to bosonic modes is essential for the design and control of emergent phenomena in quantum materials. In situations where charge carriers induce a lattice distortion due to the electron-phonon interaction, the conducting states get “dressed", which leads to the formation of polaronic quasiparticles. The exploration of polaronic effects on low-energy excitations is in its infancy in two-dimensional materials. Here, we present the discovery of an interlayer plasmon polaron in heterostructures composed of graphene on top of single-layer WS 2 . By using micro-focused angle-resolved photoemission spectroscopy during in situ doping of the top graphene layer, we observe a strong quasiparticle peak accompanied by several carrier density-dependent shake-off replicas around the single-layer WS 2 conduction band minimum. Our results are explained by an effective many-body model in terms of a coupling between single-layer WS 2 conduction electrons and an interlayer plasmon mode. It is important to take into account the presence of such interlayer collective modes, as they have profound consequences for the electronic and optical properties of heterostructures that are routinely explored in many device architectures involving 2D transition metal dichalcogenides.

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 OSTI2026

Tandem bulk oxygen diffusion and surface reactions in reducible metal oxides control redox cycle dynamics

The interplay between bulk oxygen diffusion and surface reactions in reducible metal oxides is key in heterogeneous catalysts, but direct measurements of oxygen mobility, transient kinetics, and in situ spectroscopies have been lacking. Here, we reveal complex dynamic behavior of ceria-zirconia by H 2 using transient kinetics via mass spectrometry and in situ Raman and near-ambient pressure x-ray photoelectron spectroscopies. Molecular dynamics simulations with a machine learning potential delineate competitive oxygen diffusion mechanisms, with an optimal mobility at intermediate reductions. We expose a compensation between vacancy availability and lattice distortion at intermediate to high reductions and Frenkel defects at low reductions, underscoring a potential deficiency of 16 O/ 18 O exchange experiments in deducing oxygen mobility. Vacancies in proximity require electron localization on Ce atoms further away. The continuous replenishment of surface oxygen results in a varying reduction rate, with H 2 dissociation being the rate-limiting step. Multiscale transient simulations, consistent with experiments, indicate catalysts of potentially spatially varying oxidation states. The approach is broadly applicable to reducible oxide materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Fundamental electronic structure and multiatomic bonding in 13 biocompatible high-entropy alloys

High-entropy alloys (HEAs) have attracted great attention due to their many unique properties and potential applications. The nature of interatomic interactions in this unique class of complex multicomponent alloys is not fully developed or understood. We report a theoretical modeling technique to enable in-depth analysis of their electronic structures and interatomic bonding, and predict HEA properties based on the use of the quantum mechanical metrics, the total bond order density (TBOD) and the partial bond order density (PBOD). Application to 13 biocompatible multicomponent HEAs yields many new and insightful results, including the inadequacy of using the valence electron count, quantification of large lattice distortion, validation of mechanical properties with experiment data, modeling porosity to reduce Young’s modulus. This work outlines a road map for the rational design of HEAs for biomedical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Robust and tunable Weyl phases by coherent infrared phonons in ZrTe5

Abstract Ultrafast control of structural and electronic properties of various quantum materials has recently sparked great interest. In particular, photoinduced switching between distinct topological phases has been considered a promising route to realize quantum computers. Here we use first-principles and effective Hamiltonian methods to show that in ZrTe 5 , lattice distortions corresponding to all three types of zone-center infrared optical phonon modes can drive the system from a topological insulator to a Weyl semimetal. Thus achieved Weyl phases are robust, highly tunable, and one of the cleanest due to the proximity of the Weyl points to the Fermi level and a lack of other carriers. We also find that Berry curvature dipole moment, induced by the dynamical inversion symmetry breaking, gives rise to various nonlinear effects that oscillate with the amplitude of the phonon modes. These nonlinear effects present an ultrafast switch for controlling the Weyltronics-enabled quantum system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Emergent ferromagnetism and insulator-metal transition in δ-doped ultrathin ruthenates

Abstract Heterostructures of complex transition metal oxides are known to induce extraordinary emergent quantum states that arise from broken symmetry and other discontinuities at interfaces. Here we report the emergence of unusual, thickness-dependent properties in ultrathin CaRuO 3 films by insertion of a single isovalent SrO layer (referred to as δ-doping). While bulk CaRuO 3 is metallic and nonmagnetic, films thinner than or equal to ~15-unit cells (u.c.) are insulating though still nonmagnetic. However, δ-doping to middle of such CaRuO 3 films induces an insulator-to-metal transition and unusual ferromagnetism with strong magnetoresistive behavior. Atomically resolved imaging and density-functional-theory calculations reveal that the whole δ-doped film preserves the bulk-CaRuO 3 orthorhombic structure, while appreciable structural and electronic changes are highly localized near the SrO layer. The results highlight delicate nature of magnetic instability in CaRuO 3 and subtle effects that can alter it, especially the role of A-site cation in electronic and magnetic structure additional to lattice distortion in ruthenates. It also provides a practical approach to engineer material systems via highly localized modifications in their structure and composition that may offer new routes to the design of oxide electronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Structural tweaking of 2D quantum magnetism

Here, a combination of tunnelling spectroscopy, magnetotransport, electron diffraction and ab initio calculations have revealed that picometre-scale lattice distortions reverse magnetic anisotropy and enhance magnetic frustration in atomically thin ruthenium trichloride — a key step towards realizing a quantum spin liquid in the two-dimensional limit.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Tailoring planar slip to achieve pure metal-like ductility in body-centred-cubic multi-principal element alloys

Uniform tensile ductility (UTD) is crucial for the forming/machining capabilities of structural materials. Normally, planar-slip induced narrow deformation bands localize the plastic strains and hence hamper UTD, particularly in body-centred-cubic (bcc) multi-principal element high-entropy alloys (HEAs), which generally exhibit early necking (UTD < 5%). Here we demonstrate a strategy to tailor the planar-slip bands in a Ti-Zr-V-Nb-Al bcc HEA, achieving a 25% UTD together with nearly 50% elongation-to-failure (approaching a ductile elemental metal), while offering gigapascal yield strength. The HEA composition is designed not only to enhance the B2-like local chemical order (LCO), seeding sites to disperse planar slip, but also to generate excess lattice distortion upon deformation-induced LCO destruction, which promotes elastic strains and dislocation debris to cause dynamic hardening. Further, this encourages second-generation planar-slip bands to branch out from first-generation bands, effectively spreading the plastic flow to permeate the sample volume. Moreover, the profuse bands frequently intersect to sustain adequate work-hardening rate (WHR) to large strains. Our strategy showcases the tuning of plastic flow dynamics that turns an otherwise-undesirable deformation mode to our advantage, enabling an unusual synergy of yield strength and UTD for bcc HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Achieving high tensile strength and ductility in refractory alloys by tuning electronic structure

The energy efficiency of heat engines (gas and steam turbines) for electricity production and propulsion is determined by the Carnot cycle and scales with operating temperature. Commercial nickel- and cobalt-based superalloys melt near 1,500 °C and rapidly lose mechanical strength beyond 1,000 °C. Refractory metals melt well above 2,000 °C but have inherent manufacturability challenges that are barriers to adoption, such as high ductile-to-brittle transition temperatures. Using density functional theory-guided design, we demonstrate tailored local lattice distortions that promote phase-stable, non-equiatomic refractory concentrated solid solutions with both high ductility and strength. Here, we exemplify this for single-phase, body-centred cubic Nb 4 Ta 4 V 3 Ti that exhibits castability, excellent room-temperature tensile yield strength (∼1 GPa) and ductility (approaching 20% uniform strain), and exceptional high-temperature tensile strength (500 MPa at 1,000 °C). These findings illustrate a path for designing materials that hold great potential for advancing next-generation technologies such as Generation IV fission reactors, first-generation fusion-plasma reactors, and more efficient gas turbines for electricity generation and propulsion.

DFT↗
DOE OSTI2025

Nanoscopic strain evolution in single-crystal battery positive electrodes

Single-crystal Ni-rich layered oxides (SC-NMC) with a grain-boundary-free configuration have effectively addressed the long-standing cracking issue of conventional polycrystalline Ni-rich materials (PC-NMC) in lithium-ion batteries, prompting a shift in optimization strategies. However, continued reliance on anisotropic lattice volume change—a well-established failure indicator in PC-NMC—as a metric for understanding strain and guiding compositional design for SC-NMC becomes controversial. Here, in this study, by leveraging multiscale diagnostic techniques, we unravelled the distinct nanoscopic strain evolution in SC-NMC during battery operation, challenging the conventional composition-driven strategies and mechanical degradation indicators used for PC-NMC. Through particle-level chemomechanical analysis, we reveal a decoupling between mechanical stability and lattice volume change in SC-NMC, identifying that structural instability in SC materials is primarily driven by multidimensional lattice distortions induced by kinetics-driven reaction heterogeneity and progressively deactivating chemical phases. Using this mechanical failure mode, we redefine the roles of cobalt and manganese in maintaining mechanical stability. Unlike cobalt’s detrimental role in PC-NMC, we find cobalt to be critical in enhancing the longevity of SC-NMC by mitigating localized strain along the extended diffusion pathway, whereas manganese exacerbates mechanical degradation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

All-optical seeding of a light-induced phase transition with correlated disorder

Ultrafast manipulation of vibrational coherence is an emergent route to control the structure of solids. However, this strategy can only induce long-range correlations and cannot modify atomic structure locally, which is required in many technologically-relevant phase transitions. Here, we demonstrate that ultrafast lasers can generate incoherent structural fluctuations which are more efficient for material control than coherent vibrations, extending optical control to a wider range of materials. We observe that local, non-equilibrium lattice distortions generated by a weak laser pulse reduce the energy barrier to switch between insulating and metallic states in vanadium dioxide by 6%. In conclusion, seeding inhomogeneous structural-fluctuations presents an alternative, more energy efficient, route for controlling materials that may be applicable to all solids, including those used in data and energy storage devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Computational scanning tunneling microscope image database

We introduce the systematic database of scanning tunneling microscope (STM) images obtained using density functional theory (DFT) for two-dimensional (2D) materials, calculated using the Tersoff-Hamann method. It currently contains data for 716 exfoliable 2D materials. Examples of the five possible Bravais lattice types for 2D materials and their Fourier-transforms are discussed. All the computational STM images generated in this work are made available on the JARVIS-STM website ( https://jarvis.nist.gov/jarvisstm ). We find excellent qualitative agreement between the computational and experimental STM images for selected materials. As a first example application of this database, we train a convolution neural network model to identify the Bravais lattice from the STM images. We believe the model can aid high-throughput experimental data analysis. These computational STM images can directly aid the identification of phases, analyzing defects and lattice-distortions in experimental STM images, as well as be incorporated in the autonomous experiment workflows.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Phonon-assisted formation of an itinerant electronic density wave

Abstract Electronic instabilities drive ordering transitions in condensed matter. Despite many advances in the microscopic understanding of the ordered states, a more nuanced and profound question often remains unanswered: how do the collective excitations influence the electronic order formation? Here, we experimentally show that a phonon affects the spin density wave (SDW) formation after an SDW-quench by femtosecond laser pulses. In a thin film, the temperature-dependent SDW period is quantized, allowing us to track the out-of-equilibrium formation path of the SDW precisely. By exploiting its persistent coupling to the lattice, we probe the SDW through the transient lattice distortion, measured by femtosecond X-ray diffraction. We find that within 500 femtoseconds after a complete quench, the SDW forms with the low-temperature period, directly bypassing a thermal state with the high-temperature period. We argue that a wavevector-matched phonon launched by the quench changes the formation path of the SDW through the dynamic pinning of the order parameter.

42 ENGINEERING↗
DOE OSTI2024

Mapping the nonequilibrium order parameter of a quasi-two dimensional charge density wave system

The driving force of a charge density wave (CDW) transition in quasi-two dimensional systems is still debated, while being crucial in understanding electronic correlation in such materials. Here we use femtosecond time- and angle-resolved photoemission spectroscopy combined with computational methods to investigate the coherent lattice dynamics of a prototypical CDW system. The photo-induced temporal evolution of the periodic lattice distortion associated with the amplitude mode reveals the dynamics of the free energy functional governing the order parameter. Our approach establishes that optically-induced screening rather than CDW melting at the electronic level leads to a transiently modified potential which explains the anharmonic behaviour of the amplitude mode and discloses the structural origin of the symmetry-breaking phase transition.

electronic properties and materials↗
DOE OSTI2025

Orbital selective band re-normalization induced Lifshitz transition in TiSe 2

A Lifshitz transition is a sudden change in Fermi surface topology, often linked to quantum phenomena, with major impact on transport and sometimes superconductivity. Here we demonstrate a Lifshitz transition in TiSe 2 using micro–angle-resolved photoemission spectroscopy. At low temperatures an electron pocket appears at the Brillouin-zone center, whereas at higher temperatures spectral weight from a hole-like valence band dominates the Fermi level. Unlike previously reported cases typically driven by rigid band shifts, in TiSe 2 an orbital-selective strong band renormalization induces the crossover near 160 K. This mechanism naturally explains the longstanding resistivity anomaly of TiSe 2 , which peaks around 160 K. Our results clarify its puzzling transport behavior and open avenues to investigate how periodic lattice distortions interact with strong electronic correlations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Porosity modeling in a TiNbTaZrMo high-entropy alloy for biomedical applications

High-entropy alloys (HEAs) have attracted great attention for many biomedical applications. However, the nature of interatomic interactions in this class of complex multicomponent alloys is not fully understood. We report, for the first time, the results of theoretical modeling for porosity in a large biocompatible HEA TiNbTaZrMo using an atomistic supercell of 1024 atoms that provides new insights and understanding. Our results demonstrated the deficiency of using the valence electron count, quantification of large lattice distortion, validation of mechanical properties with available experimental data to reduce Young's modulus. We utilized the novel concepts of the total bond order density (TBOD) and partial bond order density (PBOD) via ab initio quantum mechanical calculations as an effective theoretical means to chart a road map for the rational design of complex multicomponent HEAs for biomedical applications.

36 MATERIALS SCIENCE↗