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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Structural Phase Transformations in Al/Pt Bilayer Thin Films during the Solid-State Reaction

A sequence of phases forming during the solid-phase reaction in Al/Pt bilayer thin films has been investigated by in situ electron diffraction. It is shown that the amorphous PtAl{sub 2} phase forms first during the solid-phase reaction initiated by heating. Upon further heating, PtAl{sub 2}, Pt{sub 2}Al{sub 3}, PtAl, and Pt{sub 3}Al crystalline phases sequentially form, which is qualitatively consistent with an effective formation heat model. The content of phases forming during the reaction has been quantitatively analyzed and the structural phase transformations have been examined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

A mechanism of defect-enhanced phase transformation kinetics in lithium iron phosphate olivine

Abstract Antisite defects are a type of point defect ubiquitously present in intercalation compounds for energy storage applications. While they are often considered a deleterious feature, here we elucidate a mechanism of antisite defects enhancing lithium intercalation kinetics in LiFePO 4 by accelerating the FePO 4 → LiFePO 4 phase transformation. Although Fe Li antisites block Li movement along the [010] migration channels in LiFePO 4 , phase-field modeling reveals that their ability to enhance Li diffusion in other directions significantly increases the active surface area for Li intercalation in the surface-reaction-limited kinetic regime, which results in order-of-magnitude improvement in the phase transformation rate compared to defect-free particles. Antisite defects also promote a more uniform reaction flux on (010) surface and prevent the formation of current hotspots under galvanostatic (dis)charging conditions. We analyze the scaling relation between the phase boundary speed, Li diffusivity and particle dimensions and derive the criteria for the co-optimization of defect content and particle geometry. A surprising prediction is that (100)-oriented LiFePO 4 plates could potentially deliver better performance than (010)-oriented plates when the Li intercalation process is surface-reaction-limited. Our work suggests tailoring antisite defects as a general strategy to improve the rate performance of phase-changing battery compounds with strong diffusion anisotropy.

36 MATERIALS SCIENCE↗
DOE OSTI2023

In Situ X-ray Diffraction Investigation of Hydrogen Effects on Deformation-Induced Phase Transformation in Forged and Additively Manufactured 304L Stainless Steels

Here, this study utilized high energy synchrotron x-ray diffraction to probe microstructural evolution during uniaxial deformation of conventionally manufactured and additively manufactured (AM) 304L stainless steel with and without internal hydrogen. The objective of this effort is to highlight the effect of hydrogen on deformation-induced martensite phase transformations in austenitic stainless steels. Solute hydrogen depresses the required applied strain to initiate austenite transformation to ε-martensite and α'-martensite in both forged and AM stainless steel. Similarly, the total fraction of transformation product is larger when the microstructure is saturated with hydrogen. Deformation induced phase transformations also lead to a variation in strain partitioning behavior, which is linked to the chemical composition and stacking fault energy of the starting and hydrogen-charged materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Energy Conversion from Heat to Electricity by Highly Reversible Phase-Transforming Ferroelectrics

The search for performant multiferroic materials has attracted general research interest in energy science as they have been increasingly exploited as the conversion media among thermal, electric, magnetic, and mechanical energies by using their temperature-dependent ferroic properties. Here we report a material development strategy that guides us to discover a reversible phase-transforming ferroelectric material exhibiting enduring energy harvesting from small temperature differences. The material satisfies the crystallographic compatibility condition between polar and nonpolar phases, which shows only 2.5°C thermal hysteresis and a high figure of merit. It stably generates 15μA of electricity in consecutive thermodynamic cycles in the absence of any bias fields. We demonstrate our device to consistently generate 6μA/cm 2 current density near 100°C over 540 complete phase transformation cycles without any electric and functional degradation. The energy-conversion device can light up an LED directly without attaching an external power source. Furthermore, this promising material candidate brings the low-grade waste-heat harvesting closer to a practical realization, e.g., small temperature fluctuations around the water boiling point can be considered as a clean energy source.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2016

Improving the efficiency of molecular replacement by utilizing a new iterative transform phasing algorithm

An iterative transform algorithm is proposed to improve the conventional molecular-replacement method for solving the phase problem in X-ray crystallography. Several examples of successful trial calculations carried out with real diffraction data are presented. An iterative transform method proposed previously for direct phasing of high-solvent-content protein crystals is employed for enhancing the molecular-replacement (MR) algorithm in protein crystallography. Target structures that are resistant to conventional MR due to insufficient similarity between the template and target structures might be tractable with this modified phasing method. Trial calculations involving three different structures are described to test and illustrate the methodology. The relationship of the approach to PHENIX Phaser-MR and MR-Rosetta is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

X-ray diffraction study of phase transformation dynamics of Fe and Fe-Si alloys along the shock Hugoniot using an x-ray free electron laser

The x-ray free electron laser (XFEL) enables probing a highly compressed material response at the subnanosecond timescale. Here we exploit the ultrafast XFEL pulse to combine reflection x-ray diffraction and laser-driven shock compression to perform a study of the phase transformation and stability in Fe and Fe-Si alloys. Our approach enables us to observe that solid-solid phase transformations occur in Fe and Fe- Si 8.5 wt % in ≤ 130 ps at ~ 130 GPa; no transformation is observed in Fe- Si 16 wt % up to 110 GPa. Density functional theory calculations predict similar phase relations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Reversible Phase Transformation of Colloidal 2D Lead Halide Perovskite Platelets under Photoirradiation

The photostability of lead halide perovskites is an important criterion for their utilization in light harvesting applications. Colloidal two-dimensional mixed halide perovskites offer a convenient approach to probe photoinduced transformations using spectroscopy tools. We employed suspensions of colloidal 2D methylammonium lead halide perovskite platelets with butylammonium and octylammonium as organic spacer cations. Upon irradiation of the mixed halide perovskite (BAOAMAPb 2 (Br 3.5 I 3.5 )) colloidal platelet suspension, we observe a phase transformation, as seen from the formation of bromide rich domains (BAOAMAPb 2 Br 7 ) and an iodide complex (PbI 3 – ). Unlike in the case of 3D mixed halide films, we did not observe the formation of iodide rich domains as part of the photoinduced phase segregation process. Instead, we observed the dissociation of the BAOAMAPb 2 I 7 to form an iodide complex, PbI 3 – . Interestingly, this photoinduced phase transformation was reversible, as the products which were confined in the colloidal core restored the original mixed halide phase upon storage in dark. The spectroscopic measurements that characterize excited states of different colloidal methylammonium lead halide perovskites and kinetics of photoinduced transformation and their dark recovery are presented. Furthermore, these new phototransformations of colloidal perovskite platelets provide new insights into the processes that dictate their overall photostability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Quantitative kinetic rules for plastic strain-induced α - ω phase transformation in Zr under high pressure

Plastic strain-induced phase transformations (PTs) and chemical reactions under high pressure are broadly spread in modern technologies, friction and wear, geophysics, and astrogeology. However, because of very heterogeneous fields of plastic strain $E$ p and stress σ tensors and volume fraction c of phases in a sample compressed in a diamond anvil cell (DAC) and impossibility of measurements of σ and $E$ p , there are no strict kinetic equations for them. Here, we develop a kinetic model, finite element method (FEM) approach, and combined FEM-experimental approaches to determine all fields in strongly plastically predeformed Zr compressed in DAC, and specific kinetic equation for α-ω PT consistent with experimental data for the entire sample. Since all fields in the sample are very heterogeneous, data are obtained for numerous complex 7D paths in the space of 3 components of the plastic strain tensor and 4 components of the stress tensor. Kinetic equation depends on accumulated plastic strain (instead of time) and pressure and is independent of plastic strain and deviatoric stress tensors, i.e., it can be applied for various above processes. Our results initiate kinetic studies of strain-induced PTs and provide efforts toward more comprehensive understanding of material behavior in extreme conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Crack mitigation in additively manufactured AlCrFe 2 Ni 2 high-entropy alloys through engineering phase transformation pathway

The far-from-equilibrium solidification during additive manufacturing often creates large residual stresses that induce solid-state cracking. Here we present a strategy to suppress solid-state cracking in an additively manufactured AlCrFe 2 Ni 2 high-entropy alloy via engineering phase transformation pathway. We investigate the solidification microstructures formed during laser powder-bed fusion and directed energy deposition, encompassing a broad range of cooling rates. At high cooling rates (10 4 –10 6 K/s), we observe a single-phase BCC/B2 microstructure that is susceptible to solid-state cracking. At low cooling rates (10 2 –10 4 K/s), FCC phase precipitates out from the BCC/B2 matrix, resulting in enhanced ductility (~10 %) and resistance to solid-state cracking. Site-specific residual stress/strain analysis reveals that the ductile FCC phase can largely accommodate residual stresses, a feature which helps relieve residual strains within the BCC/B2 phase to prevent cracking. Our work underscores the value of exploiting the toolbox of phase transformation pathway engineering for material design during additive manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Kinetically-Driven Phase Transformation during Lithiation in Copper Sulfide Nanoflakes

Two-dimensional (2D) transition metal chalcogenides have been widely studied and utilized as electrode materials for lithium ion batteries due to their unique layered structures to accommodate reversible lithium insertion. Real-time observation and mechanistic understanding of the phase transformations during lithiation of these materials are critically important for improving battery performance by controlling structures and reaction pathways. Here, we use in situ transmission electron microscopy methods to study the structural, morphological, and chemical evolutions in individual copper sulfide (CuS) nanoflakes during lithiation. We report a highly kinetically driven phase transformation in which lithium ions rapidly intercalate into the 2D van der Waals-stacked interlayers in the initial stage, and further lithiation induces the Cu extrusion via a displacement reaction mechanism that is different from the typical conversion reactions. Density functional theory calculations have confirmed both the thermodynamically favored and the kinetically driven reaction pathways. Lastly, our findings elucidate the reaction pathways of the Li/CuS system under nonequilibrium conditions and provide valuable insight into the atomistic lithiation mechanisms of transition metal sulfides in general.

25 ENERGY STORAGE↗
DOE OSTI2014

Phase transformation of Ca{sub 4}[Al{sub 6}O{sub 12}]SO{sub 4} and its disordered crystal structure at 1073 K

The phase transformation of Ca{sub 4}[Al{sub 6}O{sub 12}]SO{sub 4} and the crystal structure of its high-temperature phase were investigated by differential thermal analysis, temperature-dependent Raman spectroscopy and high-temperature X-ray powder diffraction (CuKα{sub 1}). We determined the starting temperature of the orthorhombic-to-cubic transformation during heating (=711 K) and that of the reverse transformation during cooling (=742 K). The thermal hysteresis was negative (=−31 K), suggesting the thermoelasticity of the transformation. The space group of the high temperature phase is I4{sup ¯}3m with the unit-cell dimensions of a=0.92426(2) nm and V=0.78955(2) nm{sup 3} (Z=2) at 1073 K. The initial structural model was derived by the direct methods and further refined by the Rietveld method. The final structural model showed the orientational disordering of SO{sub 4} tetrahedra. The maximum-entropy method-based pattern fitting method was used to confirm the validity of the split-atom model, in which conventional structure bias caused by assuming intensity partitioning was minimized. At around the transformation temperature during heating, the vibrational spectra, corresponding to the Raman-active SO{sub 4} internal stretching mode, showed the continuous and gradual change in the slope of full width at half maximum versus temperature curve. This strongly suggests that the orthorhombic-to-cubic phase transformation would be principally accompanied by the statistical disordering in orientation of the SO{sub 4} tetrahedra, without distinct dynamical reorientation. - Graphical abstract: (Left) Three-dimensional electron-density distributions of the SO{sub 4} tetrahedron with the split-atom model, and (right) a bird's eye view of electron densities on the plane parallel to (111). - Highlights: • Crystal structure of Ca{sub 4}[Al{sub 6}O{sub 12}]SO{sub 4} at 1073 K is determined by powder XRD. • The atom arrangements are represented by the split-atom model. • The MPF method is used to confirm the validity of the model. • The phase transition is accompanied by orientational disordering of SO{sub 4} tetrahedra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium

New interatomic potentials describing defects, plasticity, and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine it. We apply a molecular dynamics method based on determination of the melting temperature of competing solid phases, and Gibbs-Helmholtz integration, and a lattice-switch Monte Carlo method: these agree on the hcp-bcc transformation temperatures to within 2 K. We were able to develop embedded atom potentials which give a good fit to either low or high temperature data, but not both. The first developed potential (Ti1) reproduces the hcp-bcc transformation and melting temperatures and is suitable for the simulation of phase transitions and bcc Ti. Two other potentials (Ti2 and Ti3) correctly describe defect properties and can be used to simulate plasticity or radiation damage in hcp Ti. The fact that a single embedded atom method potential cannot describe both low and high temperature phases may be attributed to neglect of electronic degrees of freedom, notably bcc has a much higher electronic entropy. As a result, a temperature-dependent potential obtained from the combination of potentials Ti1 and Ti2 may be used to simulate Ti properties at any temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2024

He bubble-induced phase transformation of W grain boundaries revealed by accelerated molecular dynamics

The growth of He bubbles and the resulting impact on the microstructural evolution of W are of paramount importance to the plasma-facing materials community due to the application of W in Tokamak fusion reactors. Using accelerated molecular dynamics (AMD) techniques, we outline the structural evolution of grain boundaries (GBs) caused by growing He bubbles. It is discovered that when an alternative, low energy, high density GB structure or phase is available, He bubbles can induce a progressive phase transformation of the GB to the higher density phase by the continual nucleation of W Frenkel pairs. Here, we find that the resulting W self-interstitials migrate to sites at the GB which are structurally related to the higher density phase, leading to the transformation. We discuss the implications of this progressive microstructural evolution on the growing He bubble and consider in general how He bubbles will impact the structural evolution of an arbitrary W GB. These findings of GB phase transformation are predicted to impact other damage events in W such as recrystallization, GB migration and defect segregation which must take these findings into account in order to accurately simulate a realistic W microstructure and hence extract experimentally meaningful data.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Stress-dependent χ phase transformation in a Ni-based superalloy

The ongoing push to elevate operating temperatures in aerospace gas turbine engines – driven by goals of enhanced fuel efficiency and reduced CO 2 emissions – mandates advancements in the creep resistance of Ni- and Co-based superalloys, which are integral for critical engine components. This study elucidates the role of stress assisted localized phase transformations in the creep properties of these alloys. By leveraging chemo-mechanical coupling, self-healing γ′ precipitates are designed to immobilize planar defects, thereby increasing creep resistance. Employing advanced characterization techniques such as high-resolution Scanning Transmission Electron Microscopy (HR-STEM), in conjunction with atomistic simulations and thermodynamic calculations, novel deformation pathways facilitated by χ local phase transformation (LPT) strengthening have been uncovered; notably, the formation of χ nano-laths through microtwinning and superlattice intrinsic stacking fault (SISF) shearing. This study highlights critical insights into the compositional boundaries necessary for optimizing LPT strengthening while avoiding deleterious bulk formation of η/χ phases. These advancements will guide the design of new alloys maximizing high-temperature creep strength for advanced aerospace applications.

Egan, Ashton J. [Friedrich-Alexander University Er↗
DOE OSTI2017

A study of stress-induced phase transformation and micromechanical behavior of CuZr-based alloy by in-situ neutron diffraction

The stress-induced phase transformation and micromechanical behavior of CuZr-based alloy were investigated by in-situ neutron diffraction. The pseudoelastic behavior with a pronounced strain-hardening effect is observed. The retained martensite nuclei and the residual stress obtained from the 1st cycle reduce the stress threshold for the martensitic transformation. A critical stress level is required for the reverse martensitic transformation from martensite to B2 phase. An increase of intensity for the B2 (110) plane in the 1st cycle is caused by the twinning along the {112}<111> twinning system. The convoluted stress partitioning influenced by the elastic and transformation anisotropy along with the newly formed martensite determines the microstress partitioning of the studied CuZr-based alloy. The reversible martensitic transformation is responsible for the pseudoelasticity. The macro mechanical behavior of the pure B2 phase can be divided into 3 stages, which are mediated by the evolvement of the martensitic transformation. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).

36 MATERIALS SCIENCE↗
DOE OSTI2019

Phase Transformation Contributions to Heat Capacity and Impact on Thermal Diffusivity, Thermal Conductivity, and Thermoelectric Performance

Abstract The accurate characterization of thermal conductivity κ, particularly at high temperature, is of paramount importance to many materials, thermoelectrics in particular. The ease and access of thermal diffusivity D measurements allows for the calculation of κ when the volumetric heat capacity, ρc p , of the material is known. However, in the relation κ = ρc p D , there is some confusion as to what value of c p should be used in materials undergoing phase transformations. Herein, it is demonstrated that the Dulong–Petit estimate of c p at high temperature is not appropriate for materials having phase transformations with kinetic timescales relevant to thermal transport. In these materials, there is an additional capacity to store heat in the material through the enthalpy of transformation Δ H . This can be described using a generalized model for the total heat capacity for a material where φ is an order parameter that describes how much latent heat responds “instantly” to temperature changes. Here, C pφ is the intrinsic heat capacity (e.g., approximately the Dulong–Petit heat capacity at high temperature). It is shown experimentally in Zn 4 Sb 3 that the decrease in D through the phase transition at 250 K is fully accounted for by the increase in c p , while κ changes smoothly through the phase transition. Consequently, reports of κ dropping near phase transitions in widely studied materials such as PbTe and SnSe have likely overlooked the effects of excess heat capacity and overestimated the thermoelectric efficiency, zT .

Agne, Matthias T.↗
DOE OSTI2019

Phase Transformations in the Mixed Lithium-Magnesium Imide Li{sub 2}Mg(NH){sub 2}

A statistical theory of structural-phase transformations in imide Li{sub 2}Mg(NH){sub 2} is developed, free energies of three phases of imide α, β, γ are calculated, and their state diagrams are determined. Also, the isotherm, isobar, and isopleth curves are examined. Possible manifestation of the hysteretic effect is demonstrated for α- and β-phases. The results of calculations are compared with the experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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↗