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Results for “Phase Transformations”

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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Spectroscopic investigations on structural incorporation pathways of FeIII into zeolite frameworks in cement-relevant environments

Fe{sup III}-containing aluminosilicate zeolites are present in cement-relevant and natural environments. Although Fe{sup III} is known to occur in framework tetrahedral sites where it substitutes isomorphically Al{sup III}O{sub 4} or in extra-framework octahedral sites as free Fe(H{sub 2}O){sub 6}{sup 3+}, the structural incorporation process of Fe{sup III} into different sites is little known. We aim to discern feasible pathways of Fe{sup III} incorporation using hydrothermal synthesis methods and synchrotron-based spectroscopic analyses. Results showed that introducing either Fe{sup 3+} or Fe{sub 2}O{sub 3}·xH{sub 2}O initially during zeolite nucleation did not lead to Fe{sup III} incorporation into the zeolites but only Fe{sub 2}O{sub 3}·xH{sub 2}O prevailed in both cases. However, Fe(NO{sub 3}){sub 3}, FeCl{sub 3}, and Fe{sub 2}O{sub 3}·xH{sub 2}O affected the kind of zeolite formed. A feasible pathway to incorporate tetrahedral Fe{sup III} in the zeolite framework was to introduce firstly Fe{sup III} in the cage of faujasite-Y followed by a phase transformation to chabazite. This study facilitates understanding of Fe{sup III} uptake in zeolites and of Fe{sup III} functional sites that can contribute to immobilization of contaminants.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Microstructural Insights into Performance Loss of High-Voltage Spinel Cathodes for Lithium-ion Batteries

Spinel-structured LiNi x Mn 2-x O 4 (LNMO), with low-cost earth-abundant constituents, is a promising high-voltage cathode material for lithium-ion batteries. Even though extensive electrochemical investigations have been conducted on these materials, few studies have explored correlations between their loss in performance and associated changes in microstructure. Here, down to the atomic scale, the structural evolution of these materials is investigated upon the progressive cycling of lithium-ion cells. Transgranular cracking is revealed to be a key feature during cycling; this cracking is initiated at the particle surface and leads to the penetration of electrolytes along the crack path, thereby increasing particle exposure to the electrolyte. The lattice structure on the crack surface shows spatial variances, featuring a top layer of rock-salt, a sublayer of a Mn 3 O 4 -like arrangement, and then a mixed-cation region adjacent to the bulk lattice. The transgranular cracking, along with the emergence of local lattice distortion, becomes more evident with extended cycling. Further, phase transformation at primary particle surfaces and void formation through vacancy condensation is found in the cycled samples. All these features collectively contribute to the performance degradation of the battery cells during electrochemical cycling.

25 ENERGY STORAGE↗
DOE OSTI2025

Origin of enhanced performance when Mn-rich rocksalt cathodes transform to δ -DRX

Most Mn-rich cathodes are known to undergo phase transformation into structures resembling spinel-like ordering upon electrochemical cycling. Recently, the irreversible transformation of Ti-containing Mn-rich disordered rock-salt cathodes into a phase — named δ — with nanoscale spinel-like domains has been shown to increase energy density, capacity retention, and rate capability. However, the nature of the boundaries between domains and their relationship with composition and electrochemistry are not well understood. In this work, we discuss how the transformation into the multi-domain structure results in eight variants of Spinel domains, which is crucial for explaining the nanoscale domain formation in the δ -phase. We study the energetics of crystallographically unique boundaries and the possibility of Li-percolation across them with a fine-tuned CHGNet machine learning interatomic potential. Energetics of 16 d vacancies reveal a strong affinity to segregate to the boundaries, thereby opening Li-pathways at the boundary to enhance long-range Li-percolation in the δ structure. Defect calculations of the relatively low-mobility Ti show how it can influence the extent of Spinel ordering, domain morphology and size significantly; leading to guidelines for engineering electrochemical performance through changes in composition.

Anand, Shashwat↗
DOE OSTI2023

Inhibit the strain accumulation for 5V spinel cathode by mitigating the phase separation during high voltage stage

LiNi 0.5 Mn 1.5 O 4 (LNMO) spinel cathode is a potential cathode material for high-power, low-cost lithium-ion batteries (LIBs) due to its low raw material cost, high operating voltage and efficient lithium-ion transport channel. However, LNMO suffers from structural stability due to the two-phase-transformation during charge/discharge process, leading to poor cycling performance. Here, to address the issues, we have constructed a homogeneous aggregated LNMO cathode with a multifaceted primary particle, namely the LNMO with single-crystal secondary particles (SSP LNMO). Ex situ and in situ characterizations including the synchrotron X-ray diffraction, the neutron diffraction and full pouch cell validated that the SSP LNMO exhibit a single solid-solution reactions with a restrained lattice evolution during the delithiation/lithiation process. This is in contrast to the normal LNMO cathode, which demonstrates a significant two-phase transition from spinel Li 1-x Ni 0.5 Mn 1.5 O 4 to rock-salt MnO 2 at high voltage. Therefore, the SSP LNMO has greatly improved cycle life compared to the normal LNMO cathode. Overall, this study demonstrates the possibility of constructing LNMO based on primary-grain morphology modulation to improve the intrinsic stability of LIBs.

25 ENERGY STORAGE↗
DOE OSTI2021

Post weld heat treatment and operating temperature effect on tribological behavior of laser cladded stellite 21 coating

This study intends to investigate the feasibility of using laser cladding as a potential process to repair hot working tools by a hardfacing process. A Stellite 21 alloy coating was printed on a 350 maraging steel via laser cladding and the coating microstructure and tribological performance were characterized in as printed conditions and after heat treatment. Such a laser-processed coating showed a high integrity with little porosity and good bonding with the substrate. The Stellite coating produced substantially lower friction and a smoother contact area but had inferior wear resistance compared with the maraging steel substrate. Post process heat treatment at 650 °C for 20 h led to significant amount of strain-induced FCC to HCP phase transformation but had little improvement in wear resistance. Detailed materials characterization using X-ray diffraction and electron microscopy provided fundamental insights to the underlying mechanisms. This study opens the door for future R&D for tool surface repair by laser cladding.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Synchrotron x-Ray Study of Heterostructured Materials: A Review

Heterostructured materials (HSMs) have shown great potential for breaking the strength-ductility tradeoff. HSMs consist of heterogeneous zones that may have different sizes, shapes, compositions, structures, etc. Interactions and competitions among them often lead to unprecedented properties. However, due to the complex structures in a broad range of length scales, it is challenging to unravel deformation physics and strengthening mechanisms underlying extraordinary mechanical properties. Synchrotron x-rays provide powerful techniques and indispensable tools for investigating HSMs at various length scales. Here, we will present in situ high-energy x-ray diffraction and Laue x-ray microdiffraction techniques and their application in studying the HSMs. In this study, the principles of these techniques will be briefly introduced. We will focus on their application in studying stress partitioning and plastic accommodation during tensile deformation, thermo-driven and/or stress-driven phase transformations and various deformation microstructures like geometrically necessary dislocations and local stress/strain distributions, etc., in HSMs. Some important findings will be summarized. Challenging issues remain in studying HSMs and will be discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Synthesis method comparison of compositionally complex rare earth-based Ruddlesden–Popper n = 1 T'-type cuprates

The multicomponent approach has been successfully expanded to the Ruddlesden–Popper structure with the synthesis of two different high-entropy cuprate compositions: (La 0.2 Nd 0.2 Gd 0.2 Tb 0.2 Dy 0.2 ) 2 CuO 4 and (La 0.2 Pr 0.2 Nd 0.2 Sm 0.2 Eu 0.2 ) 2 CuO 4 . Additionally, the effect of synthesis method is explored using both solid-state reaction and polymeric steric entrapment (PSE) methods. It is found that PSE leads to more randomly distributed cation species, providing an advantageous method of synthesis for the growing field of high entropy oxides. In situ high-temperature x-ray diffraction tracks the amorphous to crystalline phase transformation in (La 0.2 Nd 0.2 Gd 0.2 Tb 0.2 Dy 0.2 ) 2 CuO 4 powder, synthesized using the PSE method. Using the High-Temperature XRD data, a method for gaining information on the kinetic behavior is also applied. Magnetometry of both compositions indicates ferrimagnetic behavior at low temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Unusual Temperature Dependence of Water Sorption in Semicrystalline Hydrogels

Abstract Water vapor sorption is a ubiquitous phenomenon in nature and plays an important role in various applications, including humidity regulation, energy storage, thermal management, and water harvesting. In particular, capturing moisture at elevated temperatures is highly desirable to prevent dehydration and to enlarge the tunability of water uptake. However, owing to the thermodynamic limit of conventional materials, sorbents inevitably tend to capture less water vapor at higher temperatures, impeding their broad applications. Here, an inverse temperature dependence of water sorption in poly(ethylene glycol) (PEG) hydrogels, where their water uptake can be doubled with increasing temperature from 25 to 50 °C, is reported. With mechanistic modeling of water–polymer interactions, this unusual water sorption is attributed to the first‐order phase transformation of PEG structures, and the key parameters for a more generalized strategy in materials development are identified. This work elucidates a new regime of water sorption with an unusual temperature dependence, enabling a promising engineering space for harnessing moisture and heat.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Modeling of melting and erosion in high velocity microparticle impacts

High velocity collisions can cause melting, a situation involving elasticity, plasticity, and phase transformations in tandem, which is very challenging for mechanical modeling. Here, this paper advances the use of smoothed particle hydrodynamics (SPH) simulations for this complex situation, investigating stainless steel microspheres impacting a tin substrate. After extensive validation against a range of mechanical and geometrical measurements of experimental impacts, the model provides a detailed, quantitative view of melt volume production over a broad range of impact velocities. It also enables direct decomposition of the impact energy partitioning, including analysis of the energy absorbed by plasticity in the impactor, the system kinetic energy, and the adiabatic heating of the substrate in addition to the melting itself. Since these quantities are not available experimentally, SPH modeling substantially enhances the quantitative understanding of such impacts. Finally, the model speaks to the phase characteristics of the ejecta formed during impact, confirming the experimental inference that the ejected material likely contains a significant fraction of solid material.

Constitutive modeling↗
DOE OSTI2019

Microstructural Modeling of the α + β Phase in Ti-6Al-4V: A Diffusion-Based Approach

Complex heat treatment operations and advanced manufacturing processes such as laser or electron-beam welding will see the metallic workpiece experience a considerable range of temperatures and heating/cooling rates. These intrinsic conditions will have a significant bearing upon the microstructure of the material, and in turn upon the thermo-mechanical properties. In this work, a diffusion-based approach to model the growth and shrinkage of precipitates in the alpha + beta field of the common titanium alloy Ti-6Al-4V is established. Further, the numerical model is extended using a JMA-type approach to explore the dependency of the beta-transus temperature on extremely high heating rates, whereby dissolution alone is too slow to accurately describe the alpha to beta-phase transformation. Experimental heat treatments at rates of 5, 50, and 500 °C/s were performed, and metallographic analysis of the samples was used to validate the numerical modeling framework predictions for lamellar shrinkage, while data from the literature has been used to evaluate the numerical modeling framework for the growth of equiaxed microstructures. The agreement between measurements and numerical predictions was found to be good.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A Phase-Field Model for In-Space Manufacturing of Binary Alloys

The integrity of the final printed components is mostly dictated by the adhesion between the particles and phases that form upon solidification, which is a major problem in printing metallic parts using available In-Space Manufacturing (ISM) technologies based on the Fused Deposition Modeling (FDM) methodology. Understanding the melting/solidification process helps increase particle adherence and allows to produce components with greater mechanical integrity. We developed a phase-field model of solidification for binary alloys. The phase-field approach is unique in capturing the microstructure with computationally tractable costs. The developed phase-field model of solidification of binary alloys satisfies the stability conditions at all temperatures. The suggested model is tuned for Ni-Cu alloy feedstocks. We derived the Ginzburg-Landau equations governing the phase transformation kinetics and solved them analytically for the dilute solution. We calculated the concentration profile as a function of interface velocity for a one-dimensional steady-state diffuse interface neglecting elasticity and obtained the partition coefficient, k, as a function of interface velocity. Numerical simulations for the diluted solution are used to study the interface velocity as a function of undercooling for the classic sharp interface model, partitionless solidification, and thin interface.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Characterization of γ′/γ″ compact and sandwich type precipitates during long-term high-temperature exposure in Ni-based superalloys

Here, the formation of γ′/γ″ co-precipitates is investigated in Ni-based superalloys with a varying Ti/Al ratio and Ta content and their stability is studied using long-term high-temperature exposure. Transmission electron microscopy and atom probe tomography analyses demonstrate that both higher Ti/Al ratios and increased Ta promote γ″ phase formation, leading to sandwich and compact structures. The compact co-precipitation significantly reduces γ′ precipitate coarsening during 10,000 h exposure at 700°C by restricting elemental diffusion, particularly of aluminum, from the γ matrix to the γ′ phase. For the alloy without a compact structure, and only γʹ precipitates, at the beginning of the exposure, the coarsening rate over 10,000 h was 3.5 times faster than for the alloy with compact γʹ/γʺ precipitates. Evidence of destabilization of the compact morphology was found to occur between 5,000 and 10,000 h exposure and originated from the extensive formation and growth of δ platelets that extended throughout the grains. Thus, the outer layer of the compact, which consists of γʺ, was subjected to the γ″ to δ phase transformation.

gamma double prime↗
DOE OSTI2019

Optimization of CCT Equations Using Calculated Grain Boundary Soluble Compositions for the Simulation of Austenite Decomposition of Steels

New CCT equations have been developed and optimized to simulate the start temperatures of the austenite decomposition process in low-alloyed steels using experimental CCT data published in the literature. Exceptionally, this optimization does not apply the nominal compositions of the steels, but the corresponding soluble compositions of the grain boundaries calculated using IDS software, depending on the reported austenitization treatments of the steels. These compositions, rather than the nominal ones, are expected to control the start of the austenite decomposition, which usually initiates at the grain boundaries. The new optimization treatment takes into account the solute microsegregation and the possible precipitate formation. Using IDS software, the new equations were validated with new experimental CCT data. Agreement was good not only for the austenite decomposition start temperatures, but also for the final phase fractions, indicating fairly reasonable predictions of phase transformation kinetics by the IDS. In addition, IDS simulations were compared with the experimental CCT data of five high-carbon steels, applying both the new equations based on grain boundary soluble compositions as well as the equations based on the nominal compositions. With the same experimental CCT data used in optimization, better agreement was obtained with the new equations, indicating the importance of determining the soluble compositions at the grain boundaries where the austenite decomposition process is likely to begin.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dynamics of the gold–silicon eutectic reaction studied at limited length scales using in situ $\mathrm{TEM}$ and $\mathrm{STEM}$

We report the dynamics of the gold–silicon eutectic reaction in limited dimensions were studied using in situ transmission electron microscopy and scanning transmission electron microscopy heating experiments. The phase transformation, viewed in both plan-view and cross-section of the film, occurs through a complex combination of dislocation and grain boundary motion and diffusion of silicon along gold grain boundaries, which results in a dramatic change in the microstructure of the film. The conversion observed in cross-section shows that the eutectic mixture forms at the Au–Si interface and proceeds into the Au film at a discontinuous growth rate. This complex process can lead to a variety of microstructures depending on sample geometry, heating temperature, and the ratio of gold to silicon which was found to have the largest impact on the eutectic microstructure. The eutectic morphology varied from dendrites to hollow rectangular structures to Au–Si eutectic agglomerates with increasing silicon to gold ratio.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Unveiling Swift Heavy Ion Track Morphology in Sr-Based High-Entropy Perovskites

The incorporation of multiple cations on a single lattice site in the high-entropy oxides is considered the key driving factor for modifying the known atomic-level response to energetic ion irradiation due to the presence of structural disorder; however, these effects are not well-understood yet. In this work, we present atomic-level insight into irradiation-induced nanoscale phase transformations in a perovskite-structured high-entropy oxide, Sr(Zr 0.2 Sn 0.2 Ti 0.2 Hf 0.2 Nb 0.2 )O 3 (Sr(HE)O 3 ), subjected to 774 MeV swift Xe heavy ions, where damage is dominated by inelastic ion−lattice interactions. While these ions generally are known to create nanoscale disordered channels, “ion tracks”, along the penetration direction in the material, this study shows the formation of discontinuous and partially recrystallized ion tracks in Sr(HE)O 3 . Compared to SrTiO 3 irradiated under identical energy loss conditions, the ion tracks in Sr(HE)O 3 exhibit significantly reduced diameters and a markedly different interfacial structure. Notably, the crystalline−amorphous interface in Sr(HE)O 3 shows minimal lattice distortion, confined to approximately 2−3 monolayers, in contrast to the extended disordered shell commonly observed in SrTiO 3 . Using in situ atomic-resolution electron microscopy, we further demonstrate that the amorphous/disordered regions within Sr(HE)O 3 ion tracks remain highly stable under electron irradiation, whereas tracks in SrTiO 3 readily recrystallize. This enhanced stability is attributed to the dominance of structural and chemical complexity arising from multiple B-site cations, which suppress defect migration and templated recrystallization driven by electronic excitations and local heating. Overall, this study highlights how high-entropy oxide chemistry fundamentally reshapes irradiation damage evolution, offering insights into defect formation and phase stability under extreme conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Size-dependent radiation damage mechanisms in nanowires and nanoporous structures

Nanostructures with a high density of interfaces, such as in nanoporous materials and nanowires, resist radiation damage by promoting the annihilation and migration of defects. This study details the size effect and origins of the radiation damage mechanisms in nanowires and nanoporous structures in model face-centered (gold) and body-centered (niobium) cubic nanostructures using accelerated multi-cascade atomistic simulations and in-situ ion irradiation experiments. Our results reveal three different size-dependent mechanisms of damage accumulation in irradiated nanowires and nanoporous structures: sputtering for very small nanowires and ligaments, the formation and accumulation of point defects and dislocation loops in larger nanowires, and a face-centered-cubic to hexagonal-close-packed phase transformation for a narrow range of wire diameters in the case of gold nanowires. Smaller nanowires and ligaments have a net effect of lowering the radiation damage as compared to larger wires that can be traced back to the fact that smaller nanowires transition from a rapid accumulation of defects to a saturation and annihilation mechanism at a lower dose than larger nanowires. These irradiation damage mechanisms are accompanied with radiation-induced surface roughening resulting from defect-surface interactions. Comparisons between nanowires and nanoporous structures show that the various mechanisms seen in nanowires provide adequate bounds for the defect accumulation mechanisms in nanoporous structures with the difference attributed to the role of nodes connecting ligaments in nanoporous structures. Altogether, our results shed light on the compounded, size-dependent mechanisms leading to the radiation resistance of nanowires and nanoporous structures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Toughness of High-Strength Steel Weld Metals

Low-temperature phase transformation (LTPT) welding consumables are a new class of welding wires developed to mitigate hydrogen-induced cracking in the welding of high-strength steels without preheating or postweld heat treatment. LTPT weld metals have a high strength, but their toughness needs further investigation. LTPT weld metals predominately contain a martensite microstructure, which is necessary to achieve high strength; however, martensitic weld metals containing oxide inclusions have relatively poor toughness. For this study, three welding processes — gas metal arc welding (GMAW), gas tungsten arc welding (GTAW), and hot wire GTAW — were investigated. Optical microscopy, scanning electron microscopes, and transmission electron microscopes were employed for characterization. The role of the shielding gas in the formation of oxide inclusions in LTPT weld metals was investigated. The formation of oxide inclusions in the weld metals was related to the CO 2 in the shielding gas. When 100% Ar or a pure inert shielding gas mixture was used for all three welding processes, oxide inclusions were greatly reduced, and the weld metal toughness improved considerably, matching the base metal toughness. The mechanism by which inclusions promote fracture propagation in the weld metal was proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Microstructural evolution of rapidly solidified hypoeutectic Al 10Cu alloy during non-isothermal annealing transients induced by nano-second laser pulses

The evolution of characteristic nonequilibrium features presenting in morphologically distinct regions of rapid solidification (RS) microstructures in a hypoeutectic Al—10Cu (atomic %) in response to non-isothermal annealing transients has been studied by transmission electron microscopy (TEM). The capabilities of the Movie-Mode Dynamic TEM (MM-DTEM) instrument were used to expose select regions of the RS microstructure to sequences of rapid heating and cooling transients induced by nanosecond laser pulses while permitting in-situ observation. Partial melting, microstructural scale coarsening, morphological changes of the nonequilibrium features in the multi-phase RS microstructure, and solid-state phase transformation were observed. Heterogeneous nucleation of nanoscale θ-Al 2 Cu phase involved metastable supersaturated α-Al and the θ'-Al 2 Cu phases, establishing different sets of orientation relationships for the stable θ-Al 2 Cu and α-Al phases. Replacement of banded morphology grains that formed under conditions driven farthest from equilibrium by an equiaxed nanocrystalline structure comprised of α-Al phase, the primary solidification product, and an intergranular network of Al 2 Cu crystals has been attributed to local remelting. Here the experimental approach explored, permitted discovery of mechanistic details of location-specific transformation pathways activated in the multi-phase RS microstructure of hypoeutectic Al—Cu during subsequent nonisothermal transients.

36 MATERIALS SCIENCE↗