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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Mechanism of γ-irradiation induced phase transformations in nanocrystalline Mn{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} ceramics

The structural, infrared absorption and magnetic property transformations in nanocrystalline Mn{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} samples irradiated with different doses (0, 15, 25 and 50 kGy) of γ-irradiation were investigated in this work and a mechanism of phase transformation/decomposition is provided based on the metastable nature of the Mn-atoms in the spinel lattice. The nano-powder sample was prepared by solution combustion route and the pellets of the sample were exposed to γ-radiation. Up to a dose of 25 kGy of γ-radiation, the sample retained the single phase cubic spinel (Fd-3m) structure, but the disorder in the sample increased. On irradiating the sample with 50 kGy γ-radiation, the spinel phase decomposed into new stable phases such as α-Fe{sub 2}O{sub 3} and ZnFe{sub 2}O{sub 4} phases along with amorphous MnO phase, leading to a change in the surface morphology of the sample. Along with the structural transformations the magnetic properties deteriorated due to breakage of the ferrimagnetic order with higher doses of γ-irradiation. Our results are important for the understanding of the stability, durability and performance of the Mn-Zn ferrite based devices used in space applications. - Graphical abstract: The nanocrystalline Mn{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} ceramic sample transforms to crystalline α-Fe{sub 2}O{sub 3} and ZnFe{sub 2}O{sub 4} phases (and amorphous MnO phase) at a γ-irradiation dose of 50 kGy, as MnO goes out of the spinel lattice. The high energy γ-irradiation causes structural damage to the nanomaterials leading to change in morphology of the sample as seen in the SEM images. - Highlights: • Mn atoms are more unstable in the Mn-Zn ferrite spinel lattice than Zn-atoms. • Displacement of Mn atoms by γ-radiation from the lattice renders phase transformation. • In Mn{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4}, Mn-ferrite cell transforms to crystalline α-Fe{sub 2}O{sub 3} and amorphous MnO. • The stable ZnFe{sub 2}O{sub 4} phase retains its structure even after 50 KGy γ-irradiation. • The γ-irradiation degrades the magnetic properties of Mn{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} ceramics.

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

Mn(II)-induced phase transformation of Mn(IV) oxide in seawater

Manganese (Mn) oxides are key components of oceanic and lacustrine Mn nodules and influence metal cycling through oxidation and adsorption processes. Layered Mn oxides (LMOs) are the most common minerals in these nodules and the immediate products of microbially mediated Mn(II) oxidation by O 2 . LMOs can transform into tunneled Mn oxides (TMOs), Mn oxyhydroxides (MnOOH), or Mn(II,III) phase (Mn 3 O 4 ). LMOs often concur with Mn(II) in the environment and the adsorption and oxidation of Mn(II) by LMOs can greatly promote the transformation of LMOs to those phases. However, the Mn(II)-promoted transformation of LMOs in seawater—rich in various cations (300 mM Na + , 10 mM K + , 50 mM Ca 2+ , and 10 mM Mg 2+ ) remains poorly understood. We examined the transformation of δ-MnO 2 in artificial seawater (pH 8.2) under anoxic conditions with the Mn(II)/MnO 2 ratio (r) ranging from 0.08 to 3.83. To assess the effect of ionic strength (IS), parallel experiments were conducted in a mixed 530 mM NaCl and 10 mM KCl solution (having seawater ionic strength but without Ca 2+ and Mg 2+ ) and in 100 mM NaCl solution as a control. At low r (0.08), δ-MnO 2 transformed into triclinic birnessite and a 4 × 4 TMO in 100 mM NaCl solution, which, however, was suppressed in seawater due to strong interactions of Ca 2+ /Mg 2+ with δ-MnO 2 . In the mixed 530 mM NaCl and 10 mM KCl solution (the same ionic strength as of seawater), the transformation occurred extensively but the products had lower crystallinity compared to in 100 mM NaCl solution. At the high Mn(II)/MnO 2 ratios (0.5 ≤ r ≤ 3.83), δ-MnO 2 transformed extensively into MnOOH phases and hausmannite (Mn 3 O 4 ) in 100 mM NaCl solution. The seawater suppressed the transformation, but the suppression became weaker with increasing Mn(II)/MnO 2 ratio. For example, the transformation was completely suppressed at r = 0.5 but essentially negligible at r = 3.83. The suppression at these high Mn(II)/MnO 2 ratios was mainly ascribed to the influence of Ca 2+ and Mg 2+ rather than of the high IS, and the weaker suppression at the higher Mn(II)/MnO 2 ratio suggests stronger competition of Mn(II) with Ca 2+ /Mg 2+ for interacting with δ-MnO 2 . Moreover, the composition and crystallinity of the transformation products (i.e., the relative abundance of MnOOH (α, β, and γ) and Mn 3 O 4 ) were influenced by both the high ionic strength and the presence of Ca 2+ and Mg 2+ . Therefore, even though Ca 2+ and Mg 2+ concentrations are much lower than Na + in seawater, their impacts on the transformation are dominant. Our study explains why MnOOH phases, hausmannite, and TMOs are less common than LMOs in oceanic environments, partially because seawater chemistry suppresses their formation. LMOs are the most reactive for metal adsorption and oxidation among all Mn oxides. Thus, the high stability of LMOs in an oceanic environment confers the high impacts of Mn oxides on metal cycling in the ocean.

Divalent manganese↗
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 OSTI2016

Metastable phase transformation and hcp-ω transformation pathways in Ti and Zr under high hydrostatic pressures

The energy landscape of Zr at high hydrostatic pressure suggests that its transformation behavior is strongly pressure dependent. This is in contrast to the known transition mechanism in Ti, which is essentially independent of hydrostatic pressure. Generalized solid-state nudged elastic band calculations at constant pressure shows that α-Zr transforms like Ti only at the lowest pressure inside the stability field of ω-phase. Different pathways apply at higher pressures where the energy landscape contains several high barriers so that metastable states are expected, including the appearance of a transient bcc phase at ca. 23 GPa. The global driving force for the hcp-ω transition increases strongly with increasing pressure and reaches 23.7 meV/atom at 23 GPa. Much of this energy relates to the excess volume of the hcp phase compared with its ω phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Structural phase transformation of as-prepared Mg–Mn nanoferrites by annealing temperature

As-prepared Mg{sub 0.2}Mn{sub 0.8}Fe{sub 2}O{sub 4} nanoferrite samples by coprecipitation method were annealed at different temperatures T. XRD, TEM, IR, VSM and Mössbauer techniques were used to characterize the samples. This study proved the transformation of the sample structure from cubic spinel to Z-type hexagonal phase at 700 °C. This transformation was assigned to Jahn–Teller effect of the Mn{sup 3+} and Fe{sup 2+} ions and/or atomic disorder in the crystal lattice. All the deduced structural parameters were affected by the transformation process. The infrared and structural parameters showed dependence on T, whereas tetrahedral band position did not. TEM images showed agglomeration of the nanoparticles, where the average particle size ranged 25–55 nm and was a little higher than R. Study on the elastic properties proved the weakening of inter-atomic bonds inside the crystal lattice as T increases. The magnetic properties were affected by the transformation process and showed T dependence, whereas M{sub s} and H{sub c} proved dependence on porosity. Hyperfine interaction parameters, area ratio (B/A) and spontaneous magnetization were discussed as functions of T. - Graphical abstract: The XRD patterns of as-prepared (AP) and annealed Mg{sub 0.2}Mn{sub 0.8}Fe{sub 2}O{sub 4} nanoparticles. - Highlights: • As-prepared Mg–Mn nanoferrites were annealed at different temperatures T. • Sample structure was transformed from cubic to Z-type hexagonal with T. • This transformation was attributed to Jahn–Teller effect and atomic disorder. • The deduced parameters were affected by annealing and transformation process. • The porosity was affected the saturation magnetization and coercivity.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Pressure Induced Phase Transformations in Ceramics

The study of materials with unusual properties offers new insight into structure-property relations as well as promise for the design of novel composites. In this spirit, the PIs seek to (1) understand fundamental mechanical phenomena in ceramics that exhibit pressure-induced phase transitions, negative coefficient of thermal expansion (CTE), and negative compressibility, and (2) explore the effect of these phenomena on the mechanical behavior of composites designed with such ceramics. The broad and long-term goal is to learn how to utilize these unusual behaviors to obtain desired mechanical responses. While the results are expected to be widely applicable to many ceramics, most of the present focus is on silicates, as they exhibit remarkable diversity in structure and properties. Eucryptite, a lithium aluminum silicate (LiAlSiO 4 ), is specifically targeted because it exhibits a pressure-induced phase transition at a sufficiently low pressure to be accessible during conventional materials processing. Thus, composites with eucryptite may be designed to exhibit a novel type of transformation toughening. The PIs have performed a combination of activities that encompass synthesis and processing to control structures, atomistic modeling to predict and understand structures, and characterization to study mechanical behavior. Several materials behavior discoveries were made. It was discovered that small amounts of Zn (as small as 0.1 percent by mol) reverse the sign of the coefficient of thermal expansion of beta-eucryptite from negative to slightly positive. The presence of Zn also significantly mitigates microcracking that occurs during thermal cycling of eucryptite. It is hypothesized that Zn disrupts the Li ordering in beta-eucryptite, thereby altering the thermal expansion behavior. A nanoindentation technique developed to characterize incipient plasticity was applied to examine the initial stages of the pressure induced phase transformation from beta to epsilon-eucryptite and show that the transformation nucleation is related to the motion of the tetrahedral units making up the structure. It was revealed that the conduction of Li ions through the structure is also dictated by the tetrahedral unit arrangement and how their positions change with temperature. The critical pressure to obtain the high pressure phase of eucryptite was shown to depend on the grain size. The structure of the high pressure phase was determined with a combination of atomistic modeling and in situ x-ray diffraction experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Phase transformation in boron under shock compression

Using first-principles molecular dynamics, we calculated the equation of state and shock Hugoniot of various boron phases. Here, we find a large mismatch between Hugoniots based on existing knowledge of the equilibrium phase diagram and those measured by shock experiments, which could be reconciled if the α-B 12 /β phases are significantly over-pressurized in boron under shock compression. Our results also indicate that there exist an anomaly and negative Clapeyron slope along the melting curve of boron at 100 GPa and 1500–3000 K. These results enable an in-depth understanding of matter under shock compression, in particular the significance of compression-rate dependence of phase transitions and kinetic effects in experimental measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1992

Phase transformations in SrAl2Si2O8 glass

Bulk glass of SrAl2Si2O8 composition crystallized at temperatures below 1000 C into hexacelsian, a hexagonal phase which undergoes a reversible, rapid transformation to an orthorhombic phase at 758 C, and at higher temperatures crystallized as celsian, a monoclinic phase. The glass transition temperature and crystallization onset temperature were determined to be 883 C and 1086 C, respectively, from DSC at a heating rate of 20 C/min. Thermal expansion of the various phases and density and bend strengths of cold isostatically pressed glass powder bars, sintered at various temperatures, were measured. The kinetics of the hexacelsian-to-celsian transformation for SrAl2Si2O8 were studied. Hexacelsian flakes were isothermally heat treated at temperatures from 1025-1200 C for various times. Avrami plots were determined by quantitatively measuring the amount of monoclinic celsian formed at various times using x ray diffraction. The Avrami constant was determined to be 1.1, suggesting a diffusionless, one dimensional transformation mechanism. The activation energy was determined from an Arrhenius plot of 1n k vs. 1/T to be 125 kilocal/mole. This value is consistent with a mechanism which transforms the layered hexacelsian structure to a three dimensional framework celsian structure and involves the breaking of Si-O bonds.

Drummond, Charles H., III↗
DOE OSTI2024

In-situ HRTEM observations of intermediate phase transformation in lattice reorientation in HCP rhenium

In-situ high-resolution transmission electron microscopy (HRTEM) is performed to investigate the deformation behavior of hexagonal close-packed rhenium (Re) which is compressed along the $\langle1\overline{1}00\rangle$ direction. Atomistic simulations are also conducted to better understand the deformation mechanisms. Two types of lattice reorientation are observed during compression. The first type involves the reorientation of one lattice by ~90° around $\langle1\overline{1}00\rangle$, which is accomplished by the formation of an intermediate face-center-cubic (FCC) phase at the interface. This transformation sequence can be described as {$1\overline{1}00$} matrix → {$111$} FCC → ($0001$) twin . In the second type, a new grain is formed but does not satisfy any known twin relationship with the matrix, and an intermediate FCC phase is also formed. The transformation sequence can be described as {$1\overline{1}00$} matrix → {$111$} FCC → ($0001$) grain . Mechanisms responsible for the observed lattice reorientation and sequential phase transitions are analyzed by conducting lattice correspondence analyses on the simulation results. Strain accommodation is also analyzed to explain the mechanisms for lattice reorientation and the intermediate phase transformations. In conclusion, the results provide new insight into the deformation behavior of HCP metals

36 MATERIALS SCIENCE↗
DOE OSTI2024

Considering interplay between multiple physical phenomena to elucidate single crystal-like texture, phase transformations, and mechanical behavior of directed energy deposited SS316L

A widespread implementation of large scale additive manufacturing (AM) processes, such as wire arc-directed energy deposition (WA-DED) AM can transform the current manufacturing supply chain networks. Naturally, such implementation requires control of the microstructural attributes, such as texture and phase evolution in the processed alloys. Currently, the texture evolution in fusion-based AM (F-BAM) processes is majorly rationalized by the phenomena occurring only during solidification. However, such rationalization is insufficient for understanding the evolution of primary and secondary crystallographic orientations, and consequently, fails to offer a comprehensive understanding and control of overall texture in F-BAM processed alloys. To this end, we report a single crystal (SX)-like texture in WA-DED processed SS316L for the first time. Furthermore, we assess the physical phenomena that may lead to such unique microstructural evolution during WA-DED AM. Subsequently, using microstructural characterization spanning the build height and thermomechanical simulations we investigate the effect of competitive growth and epitaxial growth occurring during solidification and thermally induced plastic deformation occurring post solidification on the overall texture of WA-DED processed SS316L. A spatial variation in solidification pathway is also established and correlated with variation in undercoolings across the build. Tensile tests revealed a strong orientation dependence of deformation mechanisms with over 110% elongation to failure of specimens deformed along <011>. Such anisotropy is rationalized using Schmid's analysis of dislocation slip and deformation twinning. Importantly, overall, the mechanisms outlined in this work will facilitate an enhanced understanding and subsequent control of texture evolution, solidification behavior and mechanical behavior of WA-DED processed steels.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Phase Transformation and Lattice Parameter Changes of Non-trivalent Rare Earth-Doped YSZ as a Function of Temperature

To examine the effect of doping/co-doping on high-temperature phase compositions of YSZ, stand-alone YSZ and CeO{sub 2} and Nb{sub 2}O{sub 5} co-doped YSZ samples were prepared using mechanical alloy and high-temperature sintering. XRD analysis was performed on these samples from room temperature to 1100 °C. The results show that the structure for the co-doped samples tends to be thermally stable when the test temperature is higher than a critical value. Monoclinic phase was dominant in Nb{sub 2}O{sub 5} co-doped YSZ at temperatures lower than 600 °C, while for the YSZ and CeO{sub 2} co-doped YSZ, cubic/tetragonal phase was dominant in the whole test temperature range. The lattice parameters for all the samples increase with increasing test temperature generally. The lattice parameters for the two non-trivalent rare earth oxides co-doped YSZ show that the lattice parameter a for the cubic phase of the Ce{sup 4+} co-doped YSZ is consistently greater than that of 7YSZ which is related to the presence of larger radius of Ce{sup 4+} in the matrix. The lattice parameters a, b, c for the monoclinic phase of Ce{sup 4+} co-doped YSZ are much closer to each other than that of the Nb{sup 5+} co-doped YSZ, indicating the former has better tendency to form cubic/tetragonal phase, which is desired for vast engineering applications.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Interband electronic transitions and phase transformation of multiferroic Bi{sub 1−x}La{sub x}Fe{sub 1−y}Ti{sub y}O{sub 3} ceramics revealed by temperature-dependent spectroscopic ellipsometry

Optical properties and phase transition of Bi{sub 1−x}La{sub x}Fe{sub 1−y}Ti{sub y}O{sub 3} (BLFTO) ceramics with different composition (0.02 ≤ x ≤ 0.10, 0.01 ≤ y ≤ 0.06) have been investigated by spectroscopic ellipsometry (SE) in the temperature range of −70–450 °C. The real part of the complex dielectric function ε{sub 1} increases with the temperature. Meanwhile, the imaginary part ε{sub 2} in the low-energy region decreases with the temperature and has an opposite trend in the high-energy side. Four typical interband transitions (E{sub a} ∼ 2.50 eV, E{sub b} ∼ 2.70 eV, E{sub c} ∼ 3.60 eV, and E{sub d} ∼ 4.25 eV) can be observed from the second derivative of the complex dielectric functions with aid of the standard critical point model. The critical point (CP) transition becomes broadening and shifts to a lower energy side as La and Ti compositions increase. Moreover, the CP transition energies show a red-shift trend with increasing the temperature until 320 °C, due to the lattice thermal expansion and electron-phonon interaction. The typical interband transitions and partial spectral weight present anomalies in the proximity of antiferromagnetic transition owing to the coupling between magnetic and ferroelectric order parameters and spin-lattice coupling for BLFTO multiferroic materials. It was found that the Néel temperature of BLFTO ceramics decreases from 364 to 349 °C with increasing doping composition of La and Ti elements. These phenomena can be attributed to the modification of electronic structure and magnetic order because the differences of electronegativity and ionic radii between Bi and La, Fe and Ti induce the variations on the bond angle and bond length between cations and anions. Moreover, the substitution for magnetic Fe{sup 3+} ions with nonmagnetic Ti{sup 4+} ions can reduce the exchange interaction between adjacent magnetic moments. Therefore, SE technique can be sensitive for detecting the phase/structural transitions of multiferroic oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Peculiarities of Phase Transformations of Polymer Solutions in Deformable Porous Matrices

Methods of equilibrium chemical thermodynamics have been used to simulate laws of the influence of geometric factors (pore shape and volume) on the phase equilibria is stratifying polymer solutions in porous matrices. Using the example of the phase separation in a liquid polybutadiene–polystyrene system, it is established that deformation of the porous matrix determining the geometric characteristics of pores can be used to control the mutual solubilities of components and the volumes and thermodynamic stability of coexisting equilibrium phases. Significant deformations of the matrix lead to suppression of the phase separation in pores and make any solution compositions possible (up to equimolar mixtures).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Nonequilibrium Diffusional Phase Transformations in Alloys Induced by Migration of Grain Boundaries and Dislocations

The main scenarios of nonequilibrium diffusional transformations induced by moving defects (dislocations, grain boundaries) in alloys under severe plastic deformation are considered. It has been shown that the phase state locally changes in the area of a defect where thermodynamic properties of alloy are locally changed, and the attained state is frozen after the displacement of a defect due to the difference between the rates of bulk diffusion and diffusion on a defect. For this reason, an alloy shifts from the state of its thermodynamic equilibrium under treatment, thus different nonequilibrium states, such as the disordering of alloy, the dissolution of equilibrium phase precipitates, the appearance of nonequilibrium phases, and the formation of regular structures, are possible depending on the type of the system. These effects may take place if the treatment of an alloy is performed at moderate temperatures, when diffusion is frozen in the bulk and rather active on defects. The phenomena of phase and structural instability developing under severe plastic deformation at moderate temperatures are considered within the framework of the proposed model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Structural Phase Transformation in Strained Monolayer MoWSe 2 Alloy

Two-dimensional (2D) materials exhibit different mechanical properties from their bulk counterparts owing to their monolayer atomic thickness. In this paper, we have examined the mechanical behavior of 2D molybdenum tungsten diselenide (MoWSe 2 ) precipitation alloy grown using chemical vapor deposition and composed of numerous nanoscopic MoSe 2 and WSe 2 regions. Applying a bending strain blue-shifted the MoSe 2 and WSe 2 A 1g Raman modes with the stress concentrated near the precipitate interfaces predominantly affecting the WSe 2 modes. In situ local Raman measurements suggested that the crack propagated primarily thorough MoSe 2 -rich regions in the monolayer alloy. Molecular dynamics (MD) simulations were performed to study crack propagation in an MoSe 2 monolayer containing nanoscopic WSe 2 regions akin to the experiment. Raman spectra calculated from MD trajectories of crack propagation confirmed the emergence of intermediate peaks in the strained monolayer alloy, mirroring experimental results. The simulations revealed that the stress buildup around the crack tip caused an irreversible structural transformation from the 2H to 1T phase both in the MoSe 2 matrix and WSe 2 patches. This was corroborated by high-angle annular dark-field images. Finally, crack branching and subsequent healing of a crack branch were also observed in WSe 2 , indicating the increased toughness and crack propagation resistance of the alloyed 2D MoWSe 2 over the unalloyed counterparts.

36 MATERIALS SCIENCE↗