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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 OSTI2019

A review of computational modeling techniques in study and design of shape memory ceramics

Shape memory ceramics are a unique family of shape memory materials with a wide variety of applications, such as ultra-high energy dissipation and high-temperature actuation. Along with significant progress in the experimental study of zirconia-based shape memory ceramics in recent years, computational simulations have exhibited powerful capabilities in revealing nano/microstructure-dependent deformation and failure mechanisms in these materials. In this work, we review the recent progress in understanding the phase transformation behavior in shape memory ceramics, focusing on computational modeling of zirconia-based ceramics. Electronic structure calculations have provided new data on the phase stability and surface properties of shape memory ceramics. At the nanometer length scale, molecular dynamics simulations have captured fundamental information about martensitic phase transformation and the effects of grain boundaries and defects on mechanical response of bi- and polycrystalline zirconia-based ceramics. At the micrometer length scale, advanced phase-field models have shown the ability to predict morphological evolution of microstructures and the corresponding mechanical responses in good agreement with experimental observations. Despite the recent multiscale computational advancements, further developments are required to establish processing-structure-property-performance relations that will lead to reliable and practical strategies for designing zirconia-based (or other) ceramics with improved and sustained shape memory responses. This article critically reviews current computational modeling techniques and provides an outlook for the study and design of the next generation of shape memory ceramics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Phase Field Modeling of Chemical Reaction Related Damage Evolution in Environmental Barrier Coatings

The advent of next-generation engines necessitates materials capable of withstanding temperatures beyond the reach of current superalloys. SiC-based ceramic matrix composites, augmented with environmental barrier coatings (EBCs), present a promising materials solution. Given the active search for effective and durable EBCs, there is a pressing need for modeling tools to understand and predict damage evolution in these materials to help accelerate their development. This study introduces a phase-field model (PFM) designed to simulate the thermally grown oxides (TGO) and phase transformation in the degradation and failure of EBCs. The model accounts for the severe volume expansion due to oxidation, alongside phase transformations and porosity evolution during thermal cycling, offering a comprehensive view of the damage processes. Simulation results are validated against experimental findings reported in the literature, establishing the model's potential as a significant tool for understanding and improving the resilience of EBCs in cyclic oxidative environments.

fast-diffusion path↗
DOE OSTI2016

Exploring phase stability, electronic and mechanical properties of Ce–Pb intermetallic compounds using first-principles calculations

The phase stability, electronic and mechanical properties of Ce–Pb intermetallics have been investigated by using first-principles calculations. Five stable and four metastable phases of Ce–Pb intermetallics were verified. Among them, CePb{sub 2} has been confirmed as HfGa{sub 2}-type structure. For Ce{sub 5}Pb{sub 3}, the high pressure phase transformation from D8{sub m} to D8{sub 8} with trivalent Ce has been predicted to occur at P=1.2 GPa and a high temperature phase transformation has been predicted from D8{sub m} to D8{sub 8} with tetravalent Ce at 531.5 K. The calculated lattice constants of the five stable phases are in good agreement with experimental values. The electronic density of states, charge density and electron localization function of Ce{sub 3}Pb have been calculated, which indicated that the Ce and Pb show ionic behavior. The polycrystalline bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are also estimated from the calculated single crystalline elastic constants. All of the calculated elastic constants satisfy mechanical stability criteria. The microhardness and mechanical anisotropy are predicted. The anisotropic nature of the Ce–Pb intermetallic compounds are demonstrated by the three-dimensional orientation dependent surfaces of Young's moduli and linear compressibility are also demonstrated. The longitudinal, transverse and average sound velocities and the Debye temperatures are also obtained in this work. The Ce{sub 3}Pb has the largest Debye temperature of 192.6 K, which means the Ce{sub 3}Pb has a highest melting point and high thermal conductivity than other compounds. - Graphical abstract: The convex hull plots of the enthalpies of formation for Ce–Pb binary systems calculated at 0 K. - Highlights: • The five stable and four metastable phases in the Ce–Pb binary system were predicted. • The crystal structure of CePb{sub 2} has been confirmed as HfGa{sub 2}-type.

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

In situ formed partially disordered phases as earth-abundant Mn-rich cathode materials

Abstract Earth-abundant cathode materials are urgently needed to enable scaling of the Li-ion industry to multiply terawatt hours of annual production, necessitating reconsideration of how good cathode materials can be obtained. Irreversible transition metal migration and phase transformations in Li-ion cathodes are typically believed to be detrimental because they may trigger voltage hysteresis, poor kinetics and capacity degradation. Here we challenge this conventional consensus by reporting an unusual phase transformation from disordered Li- and Mn-rich rock salts to a new phase (named δ ), which displays partial spinel-like ordering with short coherence length and exhibits high energy density and rate capability. Unlike other Mn-based cathodes, the δ phase exhibits almost no voltage fade upon cycling. We identify the driving force and kinetics of this in situ cathode formation and establish design guidelines for Li- and Mn-rich compositions that combine high energy density, high rate capability and good cyclability, thereby enabling Mn-based energy storage.

25 ENERGY STORAGE↗
DOE OSTI2021

On the existence of orthorhombic martensite in a near-α titanium base alloy used for additive manufacturing

Additive manufacturing is a state-of-the-art production technology to produce tailor-made and highly complex parts. Among various other alloys, Ti base alloys are frequently used in this manufacturing technique due to their well-balanced properties and their wide range of applications. Allotropic phases and the occurrence of athermal phase transformations are the main reasons why these alloys hold a great development potential and are the basis of extensive use. High cooling rates during manufacturing lead to martensitic phases and the formation of nanometer-sized microstructures resulting in extraordinary strength. Simultaneously, such high cooling rates cause a high amount of lattice defects and the occurrence of residual stresses, which finally may result in delamination effects and cracks. Usually, a common approach to reduce residual stresses during additive manufacturing is to decrease thermal gradients by increasing the heat input or preheating the building platform. Instead of applying the typical approaches to lower thermal gradients, this study deals with the origin of the ‘softer’ orthorhombic martensite by accelerating the solidification process. The implementation of the orthorhombic phase in bulk components was inspired by a new phase transformation herein reported for the first time in the powder material, which also validates the possible occurrence of two martensitic phases in the same alloy. Various sophisticated characterization techniques like high energy and high-temperature X-ray diffraction, high-resolution transmission electron microscopy as well as atom probe tomography were applied to characterize this softer orthorhombic martensitic phase in detail aiming to highlight the opportunities accompanied by this new approach for additive manufacturing of titanium alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Analytical modeling of localized surface plasmon resonance in heterostructure copper sulfide nanocrystals

Localized surface plasmon resonance (LSPR) in semiconductor nanocrystals is a relatively new field of investigation that promises greater tunability of plasmonic properties compared to metal nanoparticles. A novel process by which the LSPR in semiconductor nanocrystals can be altered is through heterostructure formation arising from solution-based cation exchange. Herein, we describe the development of an analytical model of LSPR in heterostructure copper sulfide-zinc sulfide nanocrystals synthesized via a cation exchange reaction between copper sulfide (Cu 1.81 S) nanocrystals and Zn ions. The cation exchange reaction produces dual-interface, heterostructure nanocrystals in which the geometry of the copper sulfide phase can be tuned from a sphere to a thin disk separating symmetrically-grown sulfide (ZnS) grains. Drude model electronic conduction and Mie-Gans theory are applied to describe how the LSPR wavelength changes during cation exchange, taking into account the morphology evolution and changes to the local permittivity. The results of the modeling indicate that the presence of the ZnS grains has a significant effect on the out-of-plane LSPR mode. By comparing the results of the model to previous studies on solid-solid phase transformations of copper sulfide in these nanocrystals during cation exchange, we show that the carrier concentration is independent of the copper vacancy concentration dictated by its atomic phase. The evolution of the effective carrier concentration calculated from the model suggests that the out-of-plane resonance mode is dominant. The classical model was compared to a simplified quantum mechanical model which suggested that quantum mechanical effects become significant when the characteristic size is less than ~8 nm. Overall, we find that the analytical models are not accurate for these heterostructured semiconductor nanocrystals, indicating the need for new model development for this emerging field.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Energy dependence on formation of TiO{sub 2} nanofilms by Ti ion implantation and annealing

Graphical abstract: - Highlights: • Fabrication of TiO{sub 2} films by ion implantation and annealing strongly depends on ion energy. • Best photocatalytic activity is achieved in the TiO{sub 2} nanofilm annealed at 1000 °C. • Phase transformation of TiO{sub 2} appears under annealing temperature of 900 °C. - Abstract: TiO{sub 2} nanofilms were fabricated by a solid-phase-growth progress. The silica glass slides were implanted with Ti ions to the fluence of 1.84 × 10{sup 17} ions/cm{sup 2} at accelerate voltages of 20, 50, and 80 kV, respectively. The samples were annealed in oxygen atmosphere at 700, 800, 900, and 1000 °C for 4 h, respectively. The influence of the ion energy and the annealing temperature on the formation and phase transformation of the TiO{sub 2} films was studied. It was found that anatase TiO{sub 2} nanofilms instead of embedded rutile TiO{sub 2} nanoparticles on the substrate surfaces when the energy of implanted Ti atoms was 20 kV.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High Performance Computing to Quantify the Evolution of Microscopic Concentration Gradients During Flash Processing

During the Flash process, the cross section of a plain-carbon or a low-alloy steel is austenitized through rapid heating and transformed on rapid cooling to a predominantly martensite + bainite structure with small amounts of retained austenite. Unlike conventional heat treating, homogeneity is intentionally avoided during Flash processing of steels. The Flash process assembly consists of a pair of rolls that transfer the steel sheets through the heating and cooling stage of the thermal cycle. The initial microstructure of the steel consists of ferrite (body-centered cubic iron) + carbide ((Fe,X)mCn) mixture. The heating rate through the peak temperature is a function of temperature and reaches a peak of about 300-400°C/s and the cooling rate has a maximum value of 3,000-4,000°C/s. The on-heating phase transformations include carbide dissolution, austenite (face-centered cubic iron) nucleation and growth, and diffusion of carbon and other substitutional elements in the steel. The on-cooling phase transformations include formation of martensite (body-centered tetragonal phase containing supersaturated solute) and bainite (ferrite plates with or without fine carbides). In this project, the focus is on Fe-C-Cr steels that are currently Flash processed for armor applications. The modeling effort proposed here will help optimize the Flash thermal cycle for these low alloy steels to achieve the target performance, which is an ongoing effort at SFP Works. A significant feature of Flash processed Fe-C-Cr steels is the presence of scatter in the through-thickness in the sheet. The variability in hardness results from a variability in the bainite + martensite microstructure that is sensitive to the local chemical concentration of C and Cr. Such a chemical inhomogeneity is intentionally obtained in the Flash process. Although such a microstructural gradient is presumably responsible for the exceptional properties of the Flash processed steel, it is very important to quantify the gradients as a function of Flash variabilities in processing parameters and the input microstructure. Understanding the mechanistic pathway that leads to microstructural gradients could be ground-breaking and instrumental for achieving better process control and optimized microstructural state to meet application-specific strength-ductility requirements. Since the final microstructure depends on setting up precise solute concentration gradients through a rapid heating process, and transforming these regions into various phases, it is important to understand how small changes in steel chemistry, input microstructure (carbide size and distribution), and process variables (Flash thermal cycle) will impact the solute concentration gradients.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Influence of Temperature on the Texture Distribution in Two-Phase Region Hot Deformation of Grain-Oriented Silicon Steel

Hot deformation simulation test of 3% Si grain-oriented silicon (CGO) steel was carried out at different temperatures, and evolution of microstructures and recrystallized textures in two-phase region was analyzed by electron backscatter diffraction and optical microscopy. The “δ → γ” and “γ → α” phase transformation points of the two-phase region measured by differential scanning calorimetry method are 1272 and 819 °C, respectively, which are within the ranges of 1300-1350 and 800-850 °C, measured by water quenching. The hot deformation temperature has a large effect on the microstructure and texture in the steel. A higher hot deformation temperature leads to higher degree of recrystallization and larger average grain size, more γ-fiber textures and cube {100} <001> texture, but the rotated cube {100} <011> texture is stable. The recrystallized microstructure was also affected by the phase compositions. While the cube {100} <001> texture results in typical austenite recrystallization texture, {111} textures lead to typical ferrite rolling textures.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Evaluation of microstructural development in electron beam melted Ti-6Al-4V

In the current work an investigation of the microstructures of EBM built Ti-6Al-4V test bars has been performed using OM, SEM, TEM and XRD. It has been found that the prior {beta} phase, that formed during the initial solidification, possesses a column shaped morphology with growing direction parallel to built direction. Typical ({alpha} + {beta}) structures namely Widmanstaetten {alpha} platelets with rod-like {beta} phase formed on the interfaces of the fine {alpha} grains, have been observed in the columnar prior {beta} grains. Grain boundary {alpha} phase was found to be formed around the boundaries of the columnar prior {beta} grains. Different phases present in the parts, especially the BCC {beta} phases have been characterized. The TEM/EDX results indicate very high V composition in the {beta} phase. Results of TEM/SAED and XRD also revealed that a superlattice structure could be present in the {beta} phase. Phase transformation sequence is discussed according to the processing history and the microstructures observed. - Highlights: Black-Right-Pointing-Pointer {alpha} + {beta} and individual {beta} phase is observed and characterized by SEM, TEM and XRD. Black-Right-Pointing-Pointer {beta}-phase is identified as rod-like structure embedded in {alpha} matrix and platelets. Black-Right-Pointing-Pointer Phase transformation sequence is discussed as per thermal history and microstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Microstructural changes in an extruded Mg−Zn−Y alloy reinforced by quasicrystalline I-phase by small additions of calcium, manganese and cerium-rich mischmetal

The effects of calcium, manganese and cerium-rich mischmetal additions on the microstructure and texture of the extruded Mg−6Zn−1Y (wt.%) alloy have been investigated. The microstructure of the alloys consisted of a magnesium matrix embedding second phase particles aligned along the extrusion direction. The nature and volume fraction of the second phases depended on the alloying element. Thus, Ce-rich mischmetal promoted the formation of T-phase while calcium additions resulted in the formation of a ternary Mg−Zn−Ca compound. Only, manganese additions did not affect the existence of the I-phase present in the ternary alloy. The texture was measured and it was found that calcium addition has a significant effect weakening the extrusion texture. - Highlights: •In-situ HEXRD and DSC techniques are employed to identify phase transformations. •The existence of I-phase is not altered by manganese addition to Mg93Zn6Y1 (wt.%). •Calcium addition promotes Mg{sub 6}Zn{sub 3}Ca{sub 2} formation instead of I-phase. •Mischmetal addition induces the formation of coarse T-phase particles. •Texture depends on the nature of second phases and therefore of the extrusion pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2016

The influence of A-site strontium ion in controlling the microstructure and electrical properties of P{sub 1−x}S{sub x}ZNZT ceramics

A Pb{sub 1−x}Sr{sub x}(Zn{sub 1/3}Nb{sub 2/3}){sub 0.2}(Zr{sub 0.5}Ti{sub 0.5}){sub 0.8}O{sub 3} (P{sub 1−x}S{sub x}ZNZT, 0.00 ≤ x ≤ 0.10) system was prepared through a conventional solid oxide process. Increasing addition of Sr{sup 2+} was found to induce a continuous decrease in grain size from 2.46 μm to 1.14 μm, accompanied by a phase transformation from coexisting rhombohedral and tetragonal phases to tetragonal phase only. The underlying mechanism of the evolution of dielectric and ferroelectric behavior in the P{sub 1−x}S{sub x}ZNZT ferroelectric ceramics was ascribed to the synergy between the grain size effect and the dilution of Pb-O covalency. Additionally, the grain size effect on domain wall displacement was found to be the main origin of the superior permittivity and piezoelectricity of the ceramics at intermediate grain size. The optimal electrical properties achieved for the P{sub 0.95}S{sub 0.05}ZNZT specimen at a grain size of about 1.79 μm, d{sub 33} = 465 pC/N, d{sub 33} × g{sub 33} = 11 047 × 10{sup −15} m{sup 2}/N make this material promising for multilayer energy harvesting device applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Thermal runaway mechanism of lithium-ion battery with LiNi 0.8 Mn 0.1 Co 0.1 O 2 cathode materials

Battery safety is critical to the application of lithium-ion batteries, especially for high energy density battery applied in electric vehicles. In this paper, the thermal runaway mechanism of LiNi 0.8 Co 0.1 Mn 0.1 O 2 based lithium-ion battery is illustrated. And the reaction between cathode and flammable electrolyte is proved as the trigger of the thermal runaway accident. In detail, with differential scanning calorimeter tests for battery components, the material combination contributing to thermal runaway was decoupled. Characterization with synchrotron X-ray diffraction and transmission electron microscopy with in-situ heating proved that the vigorous exothermic reaction is initiated by the liberated oxygen species. The pulse of highly active oxygen species reacted quickly with the electrolyte, accompanied with tremendous heat release, which accelerated the phase transformation of charged cathode. Also, the mechanism is verified by a confirmatory experiment when the highly active oxygen species were trapped by anion receptor, the phase transformation of the charged cathode was inhibited. Clarifying the thermal runaway mechanism of LiNi 0.8 Co 0.1 Mn 0.1 based lithium-ion battery may light the way to battery chemistries of both high energy density and high safety.

25 ENERGY STORAGE↗
DOE OSTI2020

Stacking faults and alternate crystal structures for the shape-memory alloy NiTi

Here, we use ab initio calculations to study the role of stacking faults in connecting the high-temperature B2 and the theoretically predicted low-temperature B33 NiTi phases. In contrast with prior work, we describe the B 2 → B 33 phase transformation in terms of alternate bilayer shifts by 1 2 [100] on the ( 011 ) B 2 plane, obtaining a viable pathway; the same mechanism could also work with the B19 parent phase. We then examine B33-like structures built from alternate stacking sequences of B19 bilayers, constructed to have monoclinic tilt angles close to the experimentally reported NiTi B19' martensite, and find four low-energy stacking-fault variants with energies 5.8–8.5 meV/atom above the calculated B19' martensite structure, suggesting that such structures might appear as a part of the NiTi martensite phase at low temperatures. Investigating further the occurrence of specific coordinated planar shifts in NiTi systems, we report a dynamically stable NiTi B27 phase and find that it is only 1.2 meV/atom above the calculated B33 ground-state structure, thus having a potential to also play a role in NiTi martensitic phase transformation.

36 MATERIALS SCIENCE↗
DOE OSTI2015

On the Localized Nature of the Structural Transformations of Li2MnO 3 Following Electrochemical Cycling

Although the Li-excess layered-oxide Li2MnO3 has a high theoretical capacity, structural transformations within the oxide during electrochemical cycling lead to relatively low experimental capacities, hindering its use in practical applications. Here, aberration-corrected scanning transmission electron microscopy/electron energy loss spectroscopy and high-resolution X-ray diffraction are used to characterize the oxide following electrochemical cycling. Microscopy reveals the coexistence of regions with local monoclinic, spinel, and rock-salt symmetries, indicating localized and inhomogeneous structural evolutions. Crystal structure transformations are observed both at the particle surface and in the bulk. At the surface, these transformed regions resemble spinel Mn3O4 or rock-salt MnO, consistent with oxygen loss. In the bulk, the regions resemble defect spinels, such as the layered-spinel LixMn4/3O4, which suggest a partial phase transformation consistent with oxygen retention. Both microscopy and diffraction data of the cycled sample indicate areas of pristine Li2MnO3; the presence of such areas, in close proximity to LixMn4/3O4 areas, suggests that the layered to spinel structure transformation is partially reversible. Spinel, disordered rock salt, and pristine areas are also observed in Li2MnO3 samples intentionally damaged by electron beam irradiation. This observation indicates that the dynamic processes resulting in phase transformations can be studied for a variety of oxide systems by a judicious selection of irradiation conditions.

aberration-corrected scanning transmission electro↗
DOE OSTI2020

High-energy synchrotron x-ray study of deformation-induced martensitic transformation in a neutron-irradiated Type 316 stainless steel

An unusual tensile deformation behaviour in the form of a propagating band along the sample gauge was observed in two neutron-irradiated 316 stainless steel samples during room-temperature tests, leading to a combination of high strength and high ductility. These bands were not observed in an unirradiated counterpart. With the help of in situ high-energy synchrotron x-ray diffraction, the phase-specific crystal information was tracked at different deformation levels in each sample. Post-irradiation and post-deformation samples were examined using electron microscopy to characterize various microstructural features. All samples displayed a deformation-induced martensitic phase transformation, which was identified as a second strain-hardening mechanism accompanying the dislocation hardening. The deformation-induced martensitic transformation was rationalized by the effect of applied stress on the effective martensite start temperature. The results showed that the irradiation did not alter the dislocation hardening and the martensitic transformation mechanisms, but the increased yield strength in irradiated materials facilitated the localized phase transformation at the onset of plastic deformation, in contrast to the unirradiated material which required pre-straining. The hardening effect of the martensitic transformation reduced the tendency towards necking and mitigated the loss of ductility in the irradiated material by carrying the deformation in the form of a propagating band. Despite the beneficial effect from the martensitic transformation, this study indicates that this mechanism cannot not be activated at typical operating temperatures of nuclear reactors.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Extended continuous cooling transformation diagram for 410 stainless steel encompassing δ → γ and γ → αʹ transformations determined by dilatometry

In this study, we use dilatometry to construct an extended Continuous Cooling Transformation (CCT) diagram for 410 stainless steel, capturing both δ → γ and γ → αʹ transformations specifically for directed energy deposition (DED) additive manufacturing (AM) applications. To ensure that the findings are representative of AM specific microstructures and compositions, dilatometry coupons were extracted from a wire arc DED wall, thereby preserving the inherent microstructural and compositional variability within the material. The on-heating phase transformations, including A c1 , A c3 , and γ → δ, were found to be essentially location independent, despite the typical heterogeneity associated with AM. Conversely, increasing cooling rates were observed to shift the start and finish temperatures of both δ → γ and γ → αʹ transformations to lower values. The resulting extended CCT diagram offers a more complete depiction of phase transformation behavior in the system, enabling accurate microstructure evolution modeling and residual stress predictions specifically for directed energy deposition additive manufacturing applications.

Additive manufacturing↗