Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Bi”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Progress in Epitaxial Thin-Film Na 3 Bi as a Topological Electronic Material

Trisodium bismuthide (Na 3 Bi) is the first experimentally verified topological Dirac semimetal, and is a 3D analogue of graphene hosting relativistic Dirac fermions. Its unconventional momentum-energy relationship is interesting from a fundamental perspective, yielding exciting physical properties such as chiral charge carriers, the chiral anomaly, and weak anti-localization. It also shows promise for realizing topological electronic devices such as topological transistors. Herein, an overview of the substantial progress achieved in the last few years on Na 3 Bi is presented, with a focus on technologically relevant large-area thin films synthesized via molecular beam epitaxy. Key theoretical aspects underpinning the unique electronic properties of Na 3 Bi are introduced. Next, the growth process on different substrates is reviewed. Spectroscopic and microscopic features are illustrated, and an analysis of semiclassical and quantum transport phenomena in different doping regimes is provided. Furthermore, the emergent properties arising from confinement in two dimensions, including thickness-dependent and electric-field-driven topological phase transitions, are addressed, with an outlook toward current challenges and expected future progress.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nanoscale Mapping and Defect-Assisted Manipulation of Surface Plasmon Resonances in 2D Bi 2 Te 3 /Sb 2 Te 3 In-Plane Heterostructures

Here, the Bi 2 Te 3 /Sb 2 Te 3 in-plane heterostructure is reported as a low-dimensional tunable chalcogenide well suited as plasmonic building block for the visible-UV spectral range. Electron-driven plasmon excitations of low-dimensional Bi 2 Te 3 /Sb 2 Te 3 are investigated by monochromated electron energy loss spectroscopy spectrum imaging. To resolve the nanoscale spatial distribution of various local plasmonic resonances, singular value decomposition is used to disentangle the spectral data and identify the individual spectral contributions of various corner, edge, and face modes. Furthermore, defect-plasmon interactions are investigated both for nanoscale intrinsic and thermally induced extrinsic polygonal defects (in situ sublimation). Signature of defect-induced red shift ranging from a several hundreds of millielectronvolts to a few electronvolts, broadening of various plasmon response, together with selective enhancement and significant variations in their intensity are detected. This study highlights the presence of a heterointerface and identifies defects as physical tuning pathways to modulate the plasmonic response over a broad spectral range. Finally, the experimental observations are compared qualitatively and validated with numerical simulations using the electron-driven discrete dipole approximation. Low-dimensional Bi 2 Te 3 /Sb 2 Te 3 as a less explored plasmonic system holds great promises as emerging platform for integrated plasmonics. Furthermore, introducing controlled structural defects can open the door for nanoengineering of plasmonic properties in such systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Activating Bi p- orbitals in Dispersed Clusters of Amorphous BiO x for Electrocatalytic Nitrogen Reduction

Catalytic strategies based on main group metals are significantly less advanced than those of transition metal catalysis, leaving untapped areas of potentially fruitful research. Here, in this study, we demonstrate an effective approach for the modulation of Bi 6p energy levels during the construction of atomically dispersed clusters of amorphous BiO x . Bi oxidation state is proposed to strongly affects the nitrogen fixation activity, with the half-occupied p z orbitals of the Bi 2+ ions being highly efficient toward electron injection into the inert N 2 molecule. With sufficient catalytic sites to adsorb and activate N 2 , the bonding between N 2 and catalyst is able to be in situ identified. The catalyst shows an outstanding Faraday efficiency (≈30 %) and high yield (≈113 μg h -1 mg -1 cat ) in NH 3 production, outperforming most of the existing catalysts in aqueous solution. These results lay the basis for developing the potential of p-block elements for catalysis of multi-electron reactions.

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

Accelerating the Structure Exploration of Diverse Bi–Pt Nanoclusters via Physics‐Informed Machine Learning Potential and Particle Swarm Optimization

Bimetallic Bi–Pt nanoclusters exhibit diverse structural motifs, including core-shell, Janus, and mixed alloy configurations, due to the unique bonding characteristics between Bi and Pt atoms. Using density functional theory refinements from ChIMES physically machine-learned potential and CALYPSO particle swarm optimization global searches, 34 Bi20-Pt20 nanoclusters are systematically classified. The results reveal that Bi atoms predominantly occupy surface sites, driven by charge transfer effects. Cohesive energy trends alone prove insufficient for structure differentiation, necessitating a data-driven approach employing principal component analysis and K-means clustering. Furthermore, vibrational, electronic, and infrared spectral analyses provide additional insights into structure-property relationships. The findings offer an original framework for the automated classification and analysis of bimetallic nanoclusters, enhancing the understanding of their stability and functional properties.

bimetallic nanoparticles↗
DOE OSTI2024

Bi-fidelity variational auto-encoder for uncertainty quantification

Quantifying the uncertainty of quantities of interest (QoIs) from physical systems is a primary objective in model validation. However, achieving this goal entails balancing the need for computational efficiency with the requirement for numerical accuracy. To address this trade-off, we propose a novel bi-fidelity formulation of variational auto-encoders (BF-VAE) designed to estimate the uncertainty associated with a QoI from low-fidelity (LF) and high-fidelity (HF) samples of the QoI. Here, this model allows for the approximation of the statistics of the HF QoI by leveraging information derived from its LF counterpart. Specifically, we design a bi-fidelity auto-regressive model in the latent space which is integrated within the VAE’s probabilistic encoder–decoder structure. An effective algorithm is proposed to maximize the variational lower bound of the HF log-likelihood in the presence of limited HF data, resulting in the synthesis of HF realizations with a reduced computational cost. Additionally, we introduce the concept of the bi-fidelity information bottleneck (BF-IB) to provide an information-theoretic interpretation of the proposed BF-VAE model. Our numerical results demonstrate that the BF-VAE leads to considerably improved accuracy, as compared to a VAE trained using only HF data, when limited HF data is available.

42 ENGINEERING↗
DOE OSTI2026

A bi-level advanced control framework for large-scale control of buildings with system-level impact

Increased electricity consumption combined with new forms of generation is testing the reliability of our grid infrastructure. This work describes a method to improve the reliability of the grid through large-scale advanced building control. This paper develops a bi-level distributed control framework to shift the load of 153 buildings to achieve a system-level objective of tracking a power reference signal. This bi-level control is based on the previously-developed ANPV-MPC, a predictive controller that uses a Bayesian neural network to generate an accurate control model and adapt to changing conditions over time. By shifting the building electricity demand to better match the available power, the grid system supplying the buildings is more reliable as evidenced by the analysis of node voltages across an IEEE 13-bus distribution system. The proposed bi-level control framework tracks the system-level power reference with enough accuracy to regulate node voltages across the IEEE 13-bus distribution system within ANSI limits of ±5%. Additionally, the adaptive nature of ANPV-MPC allows each building across the system to adapt to changing conditions, further amplifying the system-level reliability.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Compromise between band structure and phonon scattering in efficient n-Mg 3 Sb 2-x Bi x thermoelectrics

n-type Mg 3 Sb 2 -based materials have become a top candidate for efficient thermoelectric applications within 300–700 K, due to its high band degeneracy, inherently high carrier mobility and low lattice thermal conductivity, as well as its advantages of less toxicity and abundance. Existing works showed that Mg 3 Bi 2 -alloying largely help ensure the exceptional performance, leaving a key issue to be uncovered on the primary mechanisms favoring or limiting the thermoelectric performance of Mg 3 Sb 2-x Bi x alloys. Furthermore we focus on the alloy composition dependent transport properties at various temperatures, with a large volume of experimental data. It is revealed that, with increasing x, the reduction in both inertial mass and lattice thermal conductivity is significantly beneficial, but the closure in band gap leads to a strong compensation due to the bipolar effect. Such a compromise between band structure and phonon scattering results in optimal Mg 3 Bi 2 -alloying concentrations to be about 50%–75% at 300 K, 50%–60% at 450 K and 50% at 600 K, which successfully guiding this work to realize extraordinary thermoelectric figure of merit at these temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ultralow Thermal Conductivity and Thermoelectric Properties of Rb 2 Bi 8 Se 13

Complex bismuth chalcogenides are narrow band gap semiconductors with intrinsic low thermal conductivity, which exhibit high potential as highly efficient thermoelectric materials. Here, we assess the basic thermoelectric properties of polycrystalline Rb 2 Bi 8 Se 13 in the temperature range 300-823 K as well as performance-optimizing strategies. We find that the as-made bulk samples are single phase with the monoclinic crystal structure (P2 1 /m) and crystallize in layer morphology. The pristine sample exhibits an exceedingly low lattice thermal conductivity of 0.6- 0.46 W·m -1 ·K -1 at 300-823 K, which derives from strong lattice anharmonicity, large Grüneisen parameters, and low phonon velocities induced by the complex crystal structure with heavy atom Bi and a large unit cell. Here, the Cl doping successfully enhances the carrier concentration in Rb 2 Bi 8 Se 13 with a negligible impact on the electronic band structure, displaying common doping behaviors. Se vacancy, on the contrary, leads to n-type doping and enhances the effective mass and power factors more significantly. Consequently, a maximum ZT of ~0.75 at 823 K for the 0.3% Se-vacancy-doped sample is obtained.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Water Defect Stabilizes the Bi 3+ Lone-Pair Electronic State Leading to an Unusual Aqueous Hydration Structure

In this work, the aqueous hydration structure of Bi 3+ is probed using a combination of extended X-ray absorption fine structure (EXAFS) spectroscopy and density functional theory (DFT) simulations of ion-water clusters and of condensed-phase solutions. Anomalous features in the EXAFS spectra are found to be associated with a highly asymmetric first-solvent water shell. The aqueous chemistry and structure of the Bi 3+ ion is dramatically controlled by the water stabilization of a lone-pair electronic state involving the mixed 6s and 6p orbitals. This leads to a distinct multi-modal distribution of waters in the first shell that are separated by about 0.2Å. The lone-pair structure is stabilized by a collective response of multiple waters that are localized near the lone-pair anti-bonding site. The findings indicate that the lone-pair stereochemistry of aqueous Bi 3+ plays a major role in the binding of water and ligands in aqueous solutions.

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

Incommensurate Spiral Spin Order in CaMn 2 Bi 2 Observed via High-Pressure Neutron Diffraction

Here, high-pressure neutron diffraction is employed to investigate the magnetic behavior of CaMn 2 Bi 2 in extreme conditions. In contrast to antiferromagnetic ordering on Mn atoms reported at ambient pressure, our results reveal that at high pressure, incommensurate spiral spin order emerges due to the interplay between magnetism on the Mn atoms and strong spin–orbit coupling on the Bi atoms: sinusoidal spin order is observed at pressures as high as 7.4 GPa. First-principles calculations with a noncollinear spin orientation demonstrate band crossing behavior near the Fermi level as a result of strong hybridization between the d orbitals of Mn and the p orbitals of Bi atoms. Competing antiferromagnetic order is observed at different temperatures in the partially frustrated lattice. Theoretical models have been developed to investigate spin dynamics. This research provides a unique toolbox for conducting experimental and theoretical magnetic and spin dynamics studies of magnetic quantum materials via high-pressure neutron diffraction.

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

Gate-Tunable Transport in Quasi-One-Dimensional α-Bi 4 I 4 Field Effect Transistors

Bi 4 I 4 belongs to a novel family of quasi-one-dimensional (1D) topological insulators (TIs). While its β phase was demonstrated to be a prototypical weak TI, the α phase, long thought to be a trivial insulator, was recently predicted to be a rare higher order TI. Here, we report the first gate tunable transport together with evidence for unconventional band topology in exfoliated α-Bi 4 I 4 field effect transistors. We observe a Dirac-like longitudinal resistance peak and a sign change in the Hall resistance; their temperature dependences suggest competing transport mechanisms: a hole-doped insulating bulk and one or more gate-tunable ambipolar boundary channels. Our combined transport, photoemission, and theoretical results indicate that the gate-tunable channels likely arise from novel gapped side surface states, two-dimensional (2D) TI in the bottommost layer, and/or helical hinge states of the upper layers. Markedly, a gate-tunable supercurrent is observed in an α-Bi 4 I 4 Josephson junction, underscoring the potential of these boundary channels to mediate topological superconductivity.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Topological Surface Superconductivity via Josephson Coupling in Bi 2 Te 3 /Nb

Since discoveries of protected conducting surface states, topological superconducting qubits have enchanted quantum science as prime elements in future fault-tolerant devices, particularly those based on Josephson junctions containing topological insulators. Still, Josephson coupling is often eclipsed by other proximity effects that can dilute topological superconducting pairing at the nontrivial insulator’s boundaries. Here, however, using an ultra-low-temperature scanning tunneling microscope, we detect Josephson physics in topological Bi 2 Te 3 films on superconducting Nb. At low temperatures, a previously undetected proximity gap varies little with Bi 2 Te 3 thickness and the density of states exhibits normal and superconducting components. Such observations are rationalized via Josephson pair tunneling through the (nearly) insulating Bi 2 Te 3 bulk, creating a rare, pure topological superconducting sheet. Our findings establish routes toward accessible topological superconducting states in qubits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

The influence of the 6s 2 configuration of Bi 3+ on the structures of A′BiNb 2 O 7 (A′ = Rb, Na, Li) layered perovskite oxides

Solid state compounds which exhibit non-centrosymmetric crystal structures are of great interest due to the physical properties they can exhibit. Here, the ‘hybrid improper’ mechanism – in which two non-polar distortion modes couple to, and stabilize, a further polar distortion mode, yielding an acentric crystal structure – offers opportunities to prepare a range of novel non-centrosymmetric solids, but examples of compounds exhibiting acentric crystal structures stabilized by this mechanism are still relatively rare. Here we describe a series of bismuth-containing layered perovskite oxide phases, RbBiNb 2 O 7 , LiBiNb 2 O 7 and NaBiNb 2 O 7 , which have structural frameworks compatible with hybrid-improper ferroelectricity, but also contain Bi 3+ cations which are often observed to stabilize acentric crystal structures due to their 6s 2 electronic configurations. Neutron powder diffraction analysis reveals that RbBiNb 2 O 7 and LiBiNb 2 O 7 adopt polar crystal structures (space groups I2cm and B2cm respectively), compatible with stabilization by a trilinear coupling of non-polar and polar modes. The Bi 3+ cations present are observed to enhance the magnitude of the polar distortions of these phases, but are not the primary driver for the acentric structure, as evidenced by the observation that replacing the Bi 3+ cations with Nd 3+ cations does not change the structural symmetry of the compounds. In contrast the non-centrosymmetric, but non-polar structure of NaBiNb 2 O 7 (space group P2 1 2 1 2 1 ) differs significantly from the centrosymmetric structure of NaNdNb 2 O 7 , which is attributed to a second-order Jahn-Teller distortion associated with the presence of the Bi3+ cations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Tailorable multifunctionalities in ultrathin 2D Bi-based layered supercell structures

Two-dimensional (2D) materials with robust ferromagnetic behavior have attracted great interest because of their potential applications in next-generation nanoelectronic devices. Aside from graphene and transition metal dichalcogenides, Bi-based layered oxide materials are a group of prospective candidates due to their superior room-temperature multiferroic response. In this work, an ultrathin Bi 3 Fe 2 Mn 2 O 10+δ layered supercell (BFMO322 LS) structure was deposited on an LaAlO 3 (LAO) (001) substrate using pulsed laser deposition. Microstructural analysis suggests that a layered supercell (LS) structure consisting of two-layer-thick Bi–O slabs and two-layer-thick Mn/Fe–O octahedra slabs was formed on top of the pseudo-perovskite interlayer (IL). A robust saturation magnetization value of 129 and 96 emu cm -3 is achieved in a 12.3 nm thick film in the in-plane (IP) and out-of-plane (OP) directions, respectively. The ferromagnetism, dielectric permittivity, and optical bandgap of the ultrathin BFMO films can be effectively tuned by thickness and morphology variation. In addition, the anisotropy of all ultrathin BFMO films switches from OP dominating to IP dominating as the thickness increases. This study demonstrates the ultrathin BFMO film with tunable multifunctionalities as a promising candidate for novel integrated spintronic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Issues in Bi-Directional Interoperability between BIM and BEM

The state-of-the-art interoperability between Building Information Modeling (BIM) and Building Energy Modeling (BEM) is mainly one-way. BEM software like EnergyPlus takes design input from BIM and simulates the energy consumption of the building. BIM, however, is unable to leverage energy simulation results from BEM smoothly. This lack of bi-directional interoperability between BIM and BEM prevents buildings from seeking more energy-efficient design options and limits BIM applications in optimal generative design. In this research, the authors have conducted the following activities related to two-way interoperability between BIM and BEM: (1) surveyed its current status through literature review, (2) investigated barriers to the bi-directional interoperability, and (3) suggested possible approaches to enable bi-directional interoperability and research outlook in the field. As a result, the authors have identified three main barriers to BIM BEM interoperability, namely, inefficient collaboration, limited scope in information transformation, and lack of BEM to BIM transformation. Future directions are suggested to address these barriers.

building design↗
DOE OSTI2026

Epitaxial growth and physical properties of Bi 2 Ru 2 O 7 thin films on YSZ(111) substrates

We systematically investigated the growth of Bi 2 Ru 2 O 7 thin films on a Y-stabilized ZrO 2 (111) substrate using pulsed laser deposition by mapping the influence of growth temperature and oxygen partial pressure on phase stability, lattice parameters, and cation ratio. The results show that the epitaxial stabilization requires a minimum growth temperature, which is rather insensitive to the pressure. Meanwhile, the Bi:Ru ratio decreases when increasing growth temperature or decreasing pressure. By constructing the temperature–pressure phase diagram, an optimal growth window within the epitaxial phase was established. On the other hand, the electrical resistivity remains at a similar level within the epitaxial phase with only subtle changes to the temperature dependence, indicative of the robustness of the conductivity against composition variation. Our study provides a foundation for future investigations on thin films and heterostructures that utilize Bi 2 Ru 2 O 7 .

Crystallography↗
DOE OSTI2021

Superconductivity and electron-phonon interaction in Sr x Bi 2 Se 3 under pressure

Pressure-induced superconductivity has been widely explored and observed in Bi 2 Se 3 -based topological materials to hunt for topological superconductors. Although their triggered superconductivity has a close connection to their pressure-induced structural phase transitions, the quest for the electron pairing mechanism of these superconducting semiconductors in both their initial rhombohedral and high-pressure phases remains unknown. In this work, we present a systematic study of the pressure effect on superconducting properties and lattice dynamics using a combination of electrical transport, Raman-scattering, and synchrotron x-ray diffraction measurements using diamond anvil cells. One key finding is our observation of a cooperative connection between the strength of the electron–phonon interaction (EPI) generated by optical branches and the pressure-tunable superconductivity in rhombohedral Sr x Bi 2 Se 3 crystal. The underlying suppression mechanism of the T c by pressure is ascribed to the weakening of the electrons' interaction with the optical phonon modes in the rhombohedral phase. In the intermediate monoclinic phase, the T c value underwent a sharp increase with carrier density accumulation accompanying the concurrent enhanced EPI. This is intuitively unusual since it is expected that the EPI shall be weakened by inducing more conducting carriers in a normal metal. In the tetragonal phase, the superconductivity is interpreted within BCS theory, since it is fully metallized and obeys the adiabatic Born–Oppenheimer approximation well. Our findings are important to fully understand unconventional superconductivity and the unusual pairing mechanism in the layered rhombohedral Bi 2 Se 3 -based superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗