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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Bromine Incorporation Affects Phase Transformations and Thermal Stability of Lead Halide Perovskites

Mixed-cation and mixed-halide lead halide perovskites show great potential for their application in photovoltaics. Many of the high-performance compositions are made of cesium, formamidinium, lead, iodine, and bromine. However, incorporating bromine in iodine-rich compositions and its effects on the thermal stability of the perovskite structure has not been thoroughly studied. In this work, we study how replacing iodine with bromine in the state-of-the-art Cs 0.17 FA 0.83 PbI 3 perovskite composition leads to different dynamics in the phase transformations as a function of temperature. Through a combination of structural characterization, cathodoluminescence mapping, X-ray photoelectron spectroscopy, and first-principles calculations, we reveal that the incorporation of bromine reduces the thermodynamic phase stability of the films and shifts the products of phase transformations. Our results suggest that bromine-driven vacancy formation during high temperature exposure leads to irreversible transformations into PbI 2 , whereas materials with only iodine go through transformations into hexagonal polytypes, such as the 4H-FAPbI 3 phase. This work sheds light on the structural impacts of adding bromine on thermodynamic phase stability and provides new insights into the importance of understanding the complexity of phase transformations and secondary phases in mixed-cation and mixed-halide systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Real-time atomistic observation of structural phase transformations in individual hafnia nanorods

High-temperature phases of hafnium dioxide have exceptionally high dielectric constants and large bandgaps, but quenching them to room temperature remains a challenge. Scaling the bulk form to nanocrystals, while successful in stabilizing the tetragonal phase of isomorphous ZrO 2 , has produced nanorods with a twinned version of the room temperature monoclinic phase in HfO 2 . Here we use in situ heating in a scanning transmission electron microscope to observe the transformation of an HfO 2 nanorod from monoclinic to tetragonal, with a transformation temperature suppressed by over 1000°C from bulk. When the nanorod is annealed, we observe with atomic-scale resolution the transformation from twinned-monoclinic to tetragonal, starting at a twin boundary and propagating via coherent transformation dislocation; the nanorod is reduced to hafnium on cooling. Unlike the bulk displacive transition, nanoscale size-confinement enables us to manipulate the transformation mechanism, and we observe discrete nucleation events and sigmoidal nucleation and growth kinetics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Expanding the application of a UV-visible reporter for transient gene expression and stable transformation in plants

Abstract Green fluorescent protein (GFP) has been widely used for monitoring gene expression and protein localization in diverse organisms. However, highly sensitive imaging equipment, like fluorescence microscope, is usually required for the visualization of GFP, limitings its application to fixed locations in samples. A reporter that can be visualized in real-time regardless the shape, size and location of the target samples will increase the flexibility and efficiency of research work. Here, we report the application of a GFP-like protein, called eYGFPuv, in both transient expression and stable transformation, in two herbaceous plant species ( Arabidopsis and tobacco) and two woody plant species (poplar and citrus). We observed bright fluorescence under UV light in all of the four plant species without any effects on plant growth or development. eYGFPuv was shown to be effective for imaging transient expression in leaf and root tissues. With a focus on in vitro transformation, we demonstrated that the transgenic events expressing 1x eYGFPuv could be easily identified visually during the callus stage and the shoot stage, enabling early and efficient selection of transformants. Furthermore, whole-plant level visualization of eYGFPuv revealed its ubiquitous stability in transgenic plants. In addition, our transformation experiments showed that eYGFPuv can also be used to select transgenic plants without antibiotics. This work demonstrates the feasibility of utilizing 1x eYGFPuv in studies of gene expression and plant transformation in diverse plants.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Developing an interatomic potential for martensitic phase transformations in zirconium by machine learning

Abstract Atomic simulations provide an effective means to understand the underlying physics of structural phase transformations. However, this remains a challenge for certain allotropic metals due to the failure of classical interatomic potentials to represent the multitude of bonding. Based on machine-learning (ML) techniques, we develop a hybrid method in which interatomic potentials describing martensitic transformations can be learned with a high degree of fidelity from ab initio molecular dynamics simulations (AIMD). Using zirconium as a model system, for which an adequate semiempirical potential describing the phase transformation process is lacking, we demonstrate the feasibility and effectiveness of our approach. Specifically, the ML-AIMD interatomic potential correctly captures the energetics and structural transformation properties of zirconium as compared to experimental and density-functional data for phonons, elastic constants, as well as stacking fault energies. Molecular dynamics simulations successfully reproduce the transformation mechanisms and reasonably map out the pressure–temperature phase diagram of zirconium.

Zong, Hongxiang↗
DOE OSTI2025

Direct observations of transient weakening during phase transformations in quartz and olivine

Phase transformations are widely invoked as a source of rheological weakening during subduction, continental collision, mantle convection and various other geodynamic phenomena. However, despite more than half a century of research, the likelihood and magnitude of such weakening in nature remain poorly constrained. Here we use experiments performed on a synchrotron beamline to reveal transient weakening of up to three orders of magnitude during the polymorphic quartz to coesite (SiO 2 ) and olivine to ringwoodite (Fe 2 SiO 4 ) phase transitions. Weakening becomes increasingly prominent as the transformation outpaces deformation. We suggest that this behaviour is broadly applicable among silicate minerals undergoing first-order phase transitions and examine the likelihood of weakening due to the olivine-spinel, (Mg,Fe) 2 SiO 4 , transformation during subduction. Modelling suggests that cold, wet slabs are most susceptible to transformational weakening, consistent with geophysical observations of slab stagnation in the mantle transition zone beneath the western Pacific. In conclusion, our study highlights the importance of incorporating transformational weakening into geodynamic simulations and provides a quantitative basis for doing so.

Cross, Andrew J. [Woods Hole Oceanographic Institu↗
DOE OSTI2020

Observations of grain-boundary phase transformations in an elemental metal

The theory of grain boundary (the interface between crystallites, GB) structure has a long history 1 and the concept of GBs undergoing phase transformations was proposed 50 years ago 2,3 . The underlying assumption was that multiple stable and metastable states exist for different GB orientations 4,5,6 . The terminology ‘complexion’ was recently proposed to distinguish between interfacial states that differ in any equilibrium thermodynamic property 7 . Different types of complexion and transitions between complexions have been characterized, mostly in binary or multicomponent systems 8,9,10,11,12,13,14,15,16,17,18,19 . Simulations have provided insight into the phase behaviour of interfaces and shown that GB transitions can occur in many material systems 20,21,22,23,24 . However, the direct experimental observation and transformation kinetics of GBs in an elemental metal have remained elusive. In this work we demonstrate atomic-scale GB phase coexistence and transformations at symmetric and asymmetric $[11\bar{1}]$ tilt GBs in elemental copper. Atomic-resolution imaging reveals the coexistence of two different structures at Σ19b GBs (where Σ19 is the density of coincident sites and b is a GB variant), in agreement with evolutionary GB structure search and clustering analysis 21,25,26 . We also use finite-temperature molecular dynamics simulations to explore the coexistence and transformation kinetics of these GB phases. Our results demonstrate how GB phases can be kinetically trapped, enabling atomic-scale room-temperature observations. Our work paves the way for atomic-scale in situ studies of metallic GB phase transformations, which were previously detected only indirectly 9,15,27,28,29 , through their influence on abnormal grain growth, non-Arrhenius-type diffusion or liquid metal embrittlement.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Phase transformation in tantalum under extreme laser deformation

The structural and mechanical response of metals is intimately connected to phase transformations. For instance, the product of a phase transformation (martensite) is responsible for the extraordinary range of strength and toughness of steel, making it a versatile and important structural material. Although abundant in metals and alloys, the discovery of new phase transformations is not currently a common event and often requires a mix of experimentation, predictive computations, and luck. High-energy pulsed lasers enable the exploration of extreme pressures and temperatures, where such discoveries may lie. The formation of a hexagonal (omega) phase was observed in recovered monocrystalline body-centered cubic tantalum of four crystallographic orientations subjected to an extreme regime of pressure, temperature, and strain-rate. This was accomplished using high-energy pulsed lasers. The omega phase and twinning were identified by transmission electron microscopy at 70 GPa (determined by a corresponding VISAR experiment). It is proposed that the shear stresses generated by the uniaxial strain state of shock compression play an essential role in the transformation. In conclusion, molecular dynamics simulations show the transformation of small nodules from body-centered cubic to a hexagonal close-packed structure under the same stress state (pressure and shear).

36 MATERIALS SCIENCE↗
DOE OSTI2017

Semiconductor–metal structural phase transformation in MoTe 2 monolayers by electronic excitation

Optical modulation of the crystal structure and materials properties is an increasingly important technique for functionalization of two-dimensional and layered semiconductors, where traditional methods like chemical doping are ineffective. Controllable transformation between the semiconducting (H) and semimetallic (T') polytypes of transition metal chalcogenide monolayers is of central importance to two-dimensional electronics, and thermally-driven and strain-driven examples of this phase transformation have been previously reported. Yet, the possibility of a H–T' phase transformation driven by electronic or optical excitation is less explored and little is known about the potential energy surface and the magnitude of activation barriers or the mechanism of the phase transformation in the excited state. In this work, we model the electronic and ionic structure of excited MoTe 2 crystals and demonstrate how electronic excitation leads to a Fermi-surface-nesting driven softening of phonon modes at the Brillouin zone boundary and the subsequent stabilization of a low-energy intermediate crystal structure along the semiconductor–metal phase transition pathway. The significantly reduced barriers for this transformation upon electronic excitation suggest that optical excitation may enable rapid and controllable synthesis of lateral semiconductor–metal heterophase homojunctions in monolayer materials for use in next-generation two-dimensional nano-electronics applications.

36 MATERIALS SCIENCE↗
DOE OSTI2014

On 3-gauge transformations, 3-curvatures, and Gray-categories

In the 3-gauge theory, a 3-connection is given by a 1-form A valued in the Lie algebra g, a 2-form B valued in the Lie algebra h, and a 3-form C valued in the Lie algebra l, where (g,h,l) constitutes a differential 2-crossed module. We give the 3-gauge transformations from one 3-connection to another, and show the transformation formulae of the 1-curvature 2-form, the 2-curvature 3-form, and the 3-curvature 4-form. The gauge configurations can be interpreted as smooth Gray-functors between two Gray 3-groupoids: the path 3-groupoid P{sub 3}(X) and the 3-gauge group G{sup L} associated to the 2-crossed module L, whose differential is (g,h,l). The derivatives of Gray-functors are 3-connections, and the derivatives of lax-natural transformations between two such Gray-functors are 3-gauge transformations. We give the 3-dimensional holonomy, the lattice version of the 3-curvature, whose derivative gives the 3-curvature 4-form. The covariance of 3-curvatures easily follows from this construction. This Gray-categorical construction explains why 3-gauge transformations and 3-curvatures have the given forms. The interchanging 3-arrows are responsible for the appearance of terms with the Peiffer commutator (, )

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Magnetic ordering suppressed phase transformation of a TRIP-HEA during thermal cycling

Transformation-induced plasticity (TRIP) high-entropy alloys (HEAs) have drawn great attention as they present excellent mechanical properties, and their phase stability is critical for the underlying deformation mechanisms and the application temperature range. In this study, the kinetic phase transformation behavior of a dual-phase TRIP-HEA Fe 50 Mn 30 Co 10 Cr 10 (at. %) was probed by in situ neutron diffraction during thermal cycling between 293 and 425 K. Continuous austenitic and martensitic transformation were visualized through the evolution of hexagonal close-packed phase fraction during thermal cycling. Specifically, thanks to the magnetic sensitivity of neutron diffraction, it was found that the martensitic transformation under cooling became suppressed when the antiferromagnetic ordering started at ~326 K. This temperature was further confirmed as the Néel temperature by magnetization measurements. In this work, thermodynamic calculations revealed that the suppression effect on martensitic transformation is attributed to the consumption of the chemical driving force by the magnetic ordering. The magnetic ordering at such relatively high temperature is associated with the high Mn content. These findings shed light on a potential strategy to achieve better mechanical properties of Mn-containing alloys by manipulating the magnetic property through tuning the Mn content.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Strong-Weak Duality via Jordan-Wigner Transformation: Using Fermionic Methods for Strongly Correlated su(2) Spin Systems

The Jordan-Wigner transformation establishes a duality between $su(2)$ and fermionic algebras. We present qualitative arguments and numerical evidence that when mapping spins to fermions, the transformation makes strong correlation weaker, as demonstrated by the Hartree-Fock approximation to the transformed Hamiltonian. This result can be rationalized in terms of rank reduction of spin shift terms when transformed to fermions. Conversely, the mapping of fermions to qubits makes strong correlation stronger, complicating its solution when one uses qubit-based correlators. The presence of string operators poses challenges to the implementation of quantum chemistry methods on classical computers, but these can be dealt with using established techniques of low computational cost. Here, our proof of principle results for XXZ and J1-J2 Heisenberg (in 1D and 2D) indicate that the JW transformed fermionic Hamiltonian has reduced complexity in key regions of their phase diagrams, and provides a better starting point for addressing challenging spin problems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Decorrelating the errors of the galaxy correlation function with compact transformation matrices

Abstract Covariance matrix estimation is a persistent challenge for cosmology, often requiring a large number of synthetic mock catalogues. The off-diagonal components of the covariance matrix also make it difficult to show representative error bars on the 2-point correlation function (2PCF) since errors computed from the diagonal values of the covariance matrix greatly underestimate the uncertainties. We develop a routine for decorrelating the projected and anisotropic 2PCF with simple and scale-compact transformations on the 2PCF. These transformation matrices are modelled after the Cholesky decomposition and the symmetric square root of the Fisher matrix. Using mock catalogues, we show that the transformed projected and anisotropic 2PCF recover the same structure as the original 2PCF while producing largely decorrelated error bars. Specifically, we propose simple Cholesky-based transformation matrices that suppress the off-diagonal covariances on the projected 2PCF by ${\sim } 95{{\ \rm per\ cent}}$ and that on the anisotropic 2PCF by ${\sim } 87{{\ \rm per\ cent}}$. These transformations also serve as highly regularized models of the Fisher matrix, compressing the degrees of freedom so that one can fit for the Fisher matrix with a much smaller number of mocks.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Multimodal imaging of hemorrhagic transformation biomarkers in an ischemic stroke model.

Abstract Hemorrhagic transformation of ischemic stroke has devastating consequences, with high mortality and poor functional outcomes. Animal models of ischemic stroke also demonstrate the potential for hemorrhagic transformation, which complicates biochemical characterization, treatment studies, and hinders poststroke functional outcomes in affected subjects. The incidence of hemorrhagic transformation of ischemic stroke in animal model research is not commonly reported. The postmortem brain of such cases presents a complex milieu of biomarkers due to the presence of healthy cells, regions of varying degrees of ischemia, dead and dying cells, dysregulated metabolites, and blood components (especially reactive Fe species released from lysed erythrocytes). To improve the characterization of hemorrhage biomarkers on an ischemic stroke background, we have employed a combination of histology, X-ray fluorescence imaging (XFI), and Fourier transform infrared (FTIR) spectroscopic imaging to assess 122 photothrombotic (ischemic) stroke brains. Rapid freezing preserves brain biomarkers in situ and minimizes metabolic artifacts due to postmortem ischemia. Analysis revealed that 25% of the photothrombotic models had clear signs of hemorrhagic transformation. The XFI and FTIR metabolites provided a quantitative method to differentiate key metabolic regions in these models. Across all hemorrhage cases, it was possible to consistently differentiate otherwise healthy tissue from other metabolically distinct regions, including the ischemic infarct, the ischemic penumbra, blood vessels, sites of hemorrhage, and a region surrounding the hemorrhage core that contained elevated lipid oxidation. Chemical speciation of deposited Fe demonstrates the presence of heme-Fe and accumulation of ferritin.

Pushie, M. J. (ORCID:0000000174945427)↗
DOE OSTI2019

Nanosecond Optically Induced Phase Transformation in Compressively Strained BiFeO 3 on LaAlO 3

Above-band-gap optical illumination of compressively strained BiFeO 3 induces a transient reversible transformation from a state of coexisting tilted tetragonal-like and rhombohedral-like phases to an untilted tetragonal-like phase. Time-resolved synchrotron x-ray diffraction reveals that the transformation is induced by an ultrafast optically induced lattice expansion that shifts the relative free energies of the tetragonal-like and rhombohedral-like phases. The transformation proceeds at interfaces between regions of the tetragonal-like phase and regions of a mixture of tilted phases, consistent with the motion of a phase boundary. The optically induced transformation demonstrates that there are new optically driven routes towards nanosecond-scale control of phase transformations in ferroelectrics and multiferroics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Forecast of Wildfire Potential Across California USA Using a Transformer

Wildfires are a major issue facing the United States, a matter further exacerbated by an ever-changing climate. In California alone, wildfires are responsible for billions of dollars in damages and take lives each year. Accurately predicting fire danger conditions allows preparation awareness before wildfires start. Transformers are a class of deep learning models designed to identify patterns in sequential datasets. In recent years, transformers have gained popularity through their impressive performance in natural language processing and other applications of signal recognition. This analysis demonstrates the ability of a transformer with a residual connection to forecast fire danger potential over the state of California. Wildland fire potential index (WFPI) maps collected from the US Geological Survey database from January 1st 2020 to December 31st 2023 were used to tune, train and evaluate the transformer. Meteorological inputs (provided by Daymet daily weather and climatological summaries), the normalized difference vegetation index (NDVI) (calculated from the Moderate Resolution Imaging Spectroradiometer (MODIS)), and outputs from the Scott and Burgman fire behavior fuel models (to characterize maps of fuel types), were used as inputs. Our results show that a transformer can effectively emulate the US Forest Service modeled WFPI maps of California USA for four week long forecasts over the month of July, 2023, with correlations ranging from 0.85 – 0.98.

Limber, Russell [ORNL]↗
DOE OSTI2022

Driver Distraction Behavior Detection using a Vision Transformer Model based on Transfer Learning Strategy

Driver distraction behavior is one of the critical factors in traffic accidents. Thus, advanced driver state detection system has become the focus in the field of intelligent vehicle. However, in practical applications, insufficient samples of driving distraction behaviors bring great challenges to training a personalized behavior distraction detection model for a specific driver. To this end, a novel transformer model based on a transfer learning strategy is proposed in this paper to accurately recognize driver distraction behavior. Inspired by the effect of the transformer network in visual recognition, we firstly present a transformer behavior distraction detection system to identify the behavior categories that cause driver distraction. Then, for the specific driving dataset in practical application scenarios, the transfer learning strategy is introduced into the driver distraction detection model to further train the general transformer network. The effectiveness of the transformer based on the transfer learning strategy is validated compared with other traditional deep learning methods. The results show that the proposed detection method has better generalization ability and higher accuracy.

Fang, Zhenwu↗
DOE OSTI2017

Chemical Sensing Strategies for Real-Time Monitoring of Transformer Oil: A Review

Power transformers are a central component in the field of energy distribution and transmission. The early recognition of incipient faults in operating transformers is substantially cost effective by lessening impromptu blackouts. A standout amongst the most responsive and dependable strategies utilized for assessing the health of oil filled electrical equipment is dissolved gas analysis (DGA). Nowadays, there is an expanding requirement for better nonintrusive diagnostic and online monitoring tools to survey the internal state of the transformers. Chemical sensors are viewed as a key innovation for condition monitoring of transformer health, coordinating the non-invasiveness with typical sensor features, such as cost, usability, portability, and the integration with the data networks. Low-cost chemical sensors-based DGA techniques are expected to drastically augment the diagnostic abilities empowering the deployment on a broader range of oil filled power assets. The recent development involves both specific sensors designed to detect individual dissolved gas in transformer oil and non-specific sensors, operated in near ambient conditions, with the potential to be applied in a DGA system. In this paper, general background and operating guidelines of DGA are presented to address the origin of the gas formation, methods for their detection and the interpretation of the results by data analytics. The recent significant interest and advancements in chemical sensors to DGA applications are reviewed. Lastly, future research perspectives and challenges for the development of novel DGA chemical sensors are also discussed.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Challenges to Rural Service Transformers on Increased Electric Vehicle Charging Infrastructure

As Electric Vehicle (EV) electric charging demand increases so to does the corresponding load requirements for charging the vehicles. The expansion of power distribution assets is therefore a critical issue to address on whether rural service transformers can handle the increase in EV load demand. Large-scale EV deployment is likely to cause problems in the localized distributions systems bringing challenges such as increased load demand, increased system losses, and additional voltage drops. This paper investigates how rural service transformer resiliency plays an important role in these challenges. EV charging can create new load peaks exceeding the service transformer's rated capacity, thereby accelerating equipment aging. EV charging can also both positively and negatively affect transformer aging. The core purpose of this paper is to investigate that change in service life of rural service transformers.

Mukherjee, Srijib↗