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Results for “Structural phase transition”

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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Structural properties of the evolution of CTAB/NaSal micelles investigated by SANS and rheometry

Surfactants are amphiphilic molecules that spontaneously self-assemble in aqueous solution into various ordered and disordered phases. Under certain conditions, one-dimensional structures in the form of long, flexible wormlike micelles can develop. Cetyltrimethylammonium bromide (CTAB) is one of the most widely studied surfactants, and in the presence of sodium salicylate (NaSal), wormlike micelles can form at very dilute concentrations of surfactant. Here, we carry out a systematic study of the structures of CTAB/NaSal over a surfactant concentration range of 2.5–15 mM and at salt-to-surfactant molar ratios of 0.5–10. Using small-angle neutron scattering (SANS), we qualitatively and quantitatively characterize the equilibrium structures of CTAB/NaSal, mapping the phase behavior of CTAB/NaSal at low concentrations within the region of phase space where nascent wormlike micelles transition into long and entangled structures. Complementary rheological assessments not only demonstrate the significant influence of the inter-micellar Coulombic interaction on the micellar structure but also suggest the potential existence of a hierarchical structure which is beyond the accessibility of the SANS technique.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Entropic signatures of the skyrmion lattice phase in MnSi 1- x Al x and Fe 1- y Co y Si

Here, the entropic signatures of magnetic phase transitions in the skyrmion lattice host compounds MnSi 0.962 Al 0.038 and Fe 0.7 Co 0.3 Si were investigated through low field magnetization and ac susceptibility measurements. These data indicate that the conical to skyrmion transition that occurs with the application of magnetic field in MnSi 0.962 Al 0.038 is characterized by clear discontinuity in the magnetic entropy as expected for first order topological phase transition. These same magnetoentropic features are negligibly small in isostructural Fe 0.7 Co 0.3 Si due to the level of chemical substitution related disorder and differences in the spin dynamics (range and timescales). Despite the obvious similarities in the magnetic structures of these two compounds, the transitions between these phases is substantially different indicating a surprising nonuniversality to the magnetic phase transitions in this class of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Light-Induced Transient Lattice Dynamics and Metastable Phase Transition in CH 3 NH 3 PbI 3 Nanocrystals

In this study, methylammonium lead iodide (MAPbI 3 ) perovskite nanocrystals (NCs) offer desirable optoelectronic properties with prospective utility in photovoltaics, lasers, and light-emitting diodes (LEDs). Structural rearrange-ments of MAPbI 3 in response to photoexcitation, such as lattice distortions and phase transitions, are of particular interest, as these engender long carrier lifetime and bolster carrier diffusion. Here, we use variable temperature X-ray diffraction (XRD) and synchrotron-based transient X-ray diffraction (TRXRD) to investigate lattice response following ultrafast optical excitation. MAPbI 3 NCs are found to slowly undergo a phase transition from the tetragonal to a pseudocubic phase over the course of 1 ns under 0.02-4.18 mJ/cm 2 fluence photoexcitation, with apparent nonthermal lattice distortions attributed to polaron formation. Lattice recovery exceeds time scales expected for both carrier recombination and thermal dissipation, indicating meta-stability likely due to the proximal phase transition, with symmetry-breaking along equatorial and axial directions. These findings are relevant for fundamental understanding and applications of structure-function properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Interlayer-glide-driven isosymmetric phase transition in compressed In{sub 2}Se{sub 3}

We report an anomalous phase transition in compressed In{sub 2}Se{sub 3}. The high-pressure studies indicate that In{sub 2}Se{sub 3} transforms to a new isosymmetric R-3m structure at 0.8 GPa whilst the volume collapses by ∼7%. This phase transition involves a pressure-induced interlayer shear glide with respect to one another. Consequently, the outer Se atoms of one sheet locate into the interstitial sites of three Se atoms in the neighboring sheets that are weakly connected by van der Waals interaction. Interestingly, this interlayer shear glide changes the stacking sequence significantly but leaves crystal symmetry unaffected. This study provides an insight to the mechanisms of the intriguing isosymmetric phase transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Competing Magnetic Interactions and Field-Induced Metamagnetic Transition in Highly Crystalline Phase-Tunable Iron Oxide Nanorods

The inherent existence of multi phases in iron oxide nanostructures highlights the significance of them being investigated deliberately to understand and possibly control the phases. Here, the effects of annealing at 250 °C with a variable duration on the bulk magnetic and structural properties of high aspect ratio biphase iron oxide nanorods with ferrimagnetic Fe3O4 and antiferromagnetic α-Fe2O3 are explored. Increasing annealing time under a free flow of oxygen enhanced the α-Fe2O3 volume fraction and improved the crystallinity of the Fe3O4 phase, identified in changes in the magnetization as a function of annealing time. A critical annealing time of approximately 3 h maximized the presence of both phases, as observed via an enhancement in the magnetization and an interfacial pinning effect. This is attributed to disordered spins separating the magnetically distinct phases which tend to align with the application of a magnetic field at high temperatures. The increased antiferromagnetic phase can be distinguished due to the field-induced metamagnetic transitions observed in structures annealed for more than 3 h and was especially prominent in the 9 h annealed sample. Our controlled study in determining the changes in volume fractions with annealing time will enable precise control over phase tunability in iron oxide nanorods, allowing custom-made phase volume fractions in different applications ranging from spintronics to biomedical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Diffusion-controlled alloying of single-phase multi-principal transition metal carbides with high toughness and low thermal diffusivity

Multicomponent alloying has displayed extraordinary potential for producing exceptional structural and functional materials. Consequently, the synthesis of single-phase, multi-principal covalent compounds remains a challenge. Here, we present a diffusion-controlled alloying strategy for the realization of covalent multi-principal transition metal carbides (MPTMCs) with a single face-centered cubic phase. The increased interfacial diffusion promoted by the addition of a nonstoichiometric compound leads to rapid formation of the single phase at much lower sintering temperature. Direct atomic-level observations via scanning transmission electron microscopy demonstrate that MPTMCs are composed of a single phase with a random distribution of all cations, which holds the key to the unique combinations of improved fracture toughness, superior Vickers hardness, and extremely lower thermal diffusivity achieved in MPTMCs. Conclusively, the present discovery provides a promising approach toward the design and synthesis of next-generation high-performance materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Phase Transitions in Amorphous Germanium under Non-Hydrostatic Compression

As the pioneer semiconductor in transistor, germanium (Ge) has been widely applied in information technology for over half a century. Although many phase transitions in Ge have been reported, the complicated phenomena of the phase structures in amorphous Ge under extreme conditions are still not fully investigated. Here, we report the different routes of phase transition in amorphous Ge under different compression conditions utilizing diamond anvil cell (DAC) combined with synchrotron-based X-ray diffraction (XRD) and Raman spectroscopy techniques. Upon non-hydrostatic compression of amorphous Ge, we observed that shear stress facilitates a reversible pressure-induced phase transformation, in contrast to the pressure-quenchable structure under a hydrostatic compression. These findings afford better understanding of the structural behaviors of Ge under extreme conditions, which contributes to more potential applications in the semiconductor field.

Xu, Jianing (ORCID:0000000325474344)↗
DOE OSTI2024

Topological grain boundary segregation transitions

Engineering the structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Solute segregation triggering phase transitions at GBs has been suggested theoretically to offer different pathways to design interfaces, but an understanding of their intrinsic atomistic nature is missing. Here, we combined atomic resolution electron microscopy and atomistic simulations to discover that iron segregation to GBs in titanium stabilizes icosahedral units (“cages”) that form robust building blocks of distinct GB phases. Owing to their five-fold symmetry, the iron cages cluster and assemble into hierarchical GB phases characterized by a different number and arrangement of the constituent icosahedral units. Our advanced GB structure prediction algorithms and atomistic simulations validate the stability of these observed phases and the high excess of iron at the GB that is accommodated by the phase transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Investigation into the effect on structure of oxoanion doping in Na{sub 2}M(SO{sub 4}){sub 2}·2H{sub 2}O

In this paper an investigation into the effect of transition metal ion and selenate/fluorophosphate doping on the structures of Na{sub 2}M(SO{sub 4}){sub 2}·2H{sub 2}O (M=transition metal) materials is reported. In agreement with previous reports, the monoclinic (Kröhnkite) structure is adopted for M=Mn, Fe, Co, Cu, while for the smallest first row divalent transition metal ion, M=Ni, the triclinic (Fairfieldite structure) is adopted. On selenate doping there is a changeover in structure from monoclinic to triclinic for M=Fe, Co, Cu, with the larger Fe{sup 2+} system requiring the highest level of selenate to complete the changeover. Thus the results suggest that the relative stability of the two structure types is influenced by the relative size of the transition metal: oxoanion group, with the triclinic structure favoured for small transition metals/large oxoanions. The successful synthesis of fluorophosphate doped samples, Na{sub 2}M(SO{sub 4}){sub 2−x}(PO{sub 3}F){sub x}·2H{sub 2}O was also obtained for M=Fe, Co, Cu, with the results showing a changeover in structure from monoclinic to triclinic for M=Co, Cu for very low levels (x=0.1) of fluorophosphate. In the case of M=Fe, the successful synthesis of fluorophosphates samples was achieved for x≤0.3, although no change in cell symmetry was observed. Rather in this particular case, the X-ray diffraction patterns showed evidence for selective peak broadening, attributed to local disorder as a result of the fluorophosphate group disrupting the H-bonding network. Overall the work highlights how isovalent doping can be exploited to alter the structures of Na{sub 2}M(SO{sub 4}){sub 2}·2H{sub 2}O systems. - Graphical abstract: Partial substitution of sulfate in Na{sub 2}M(SO{sub 4}){sub 2}0.2H{sub 2}O (M=Co, Cu) by selenate or fluorophosphate leads to a structural change from the monoclinic Kröhnkite to the triclinic Fairfieldite structure. - Highlights: • The successful synthesis of Na{sub 2}M(SO{sub 4}){sub 2}·2H{sub 2}O (M=transition metal) phases doped with selenate and fluorophosphate. • A change in structure is observed on selenate doping for M=Fe, Co, Cu. • This change in structure is also observed on fluorophosphate doping for M=Co, Cu. • The work highlights how isovalent doping can be exploited to alter the structures of Na{sub 2}M(SO{sub 4}){sub 2}·2H{sub 2}O systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Size-dependent phase transition of Er 2 O 3 under high pressure

In this work, The size effect on the structural and optical properties of cubic Er 2 O 3 was investigated under pressure by in-situ angular dispersive synchrotron x-ray diffraction (AD-XRD), Raman scattering, photoluminescence (PL), and impedance spectroscopy. Contrary to the phase transition sequence of cubic→monoclinic→hexagonal in bulk Er 2 O 3 , a transformation from cubic directly to hexagonal was observed in Er 2 O 3 nanoparticals. Compared with bulk Er 2 O 3 , nano-Er 2 O 3 showed an obvious elevation of phase transition pressure and larger bulk module. A third-order Birch-Murnaghan fitting yields zero pressure bulk moduli ( B 0 ) of 181(5), and 226(4) GPa and their pressure derivatives ( B' 0 ) of 4.0(7), 1.9(5) for the cubic and hexagonal phases, respectively. The multiple PL lines of 4 S 3/2 → 4 I 15/2 originating from the cubic phase are also altered due to phase transformation. The impedance spectroscopy indicated that the nano-Er 2 O 3 is an insulator up to 30 GPa. These findings give a fresh understanding of size influence on the phase transition sequences and sheds light on the applications of nano-Er 2 O 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Entropy and crystal-facet modulation of P2-type layered cathodes for long-lasting sodium-based batteries

Abstract P2-type sodium manganese-rich layered oxides are promising cathode candidates for sodium-based batteries because of their appealing cost-effective and capacity features. However, the structural distortion and cationic rearrangement induced by irreversible phase transition and anionic redox reaction at high cell voltage (i.e., >4.0 V) cause sluggish Na-ion kinetics and severe capacity decay. To circumvent these issues, here, we report a strategy to develop P2-type layered cathodes via configurational entropy and ion-diffusion structural tuning. In situ synchrotron X-ray diffraction combined with electrochemical kinetic tests and microstructural characterizations reveal that the entropy-tuned Na 0.62 Mn 0.67 Ni 0.23 Cu 0.05 Mg 0.07 Ti 0.01 O 2 (CuMgTi-571) cathode possesses more {010} active facet, improved structural and thermal stability and faster anionic redox kinetics compared to Na 0.62 Mn 0.67 Ni 0.37 O 2 . When tested in combination with a Na metal anode and a non-aqueous NaClO 4 -based electrolyte solution in coin cell configuration, the CuMgTi-571-based positive electrode enables an 87% capacity retention after 500 cycles at 120 mA g −1 and about 75% capacity retention after 2000 cycles at 1.2 A g −1 .

25 ENERGY STORAGE↗
DOE OSTI2018

Specific Features of the Domain Structure of BaTiO{sub 3} Crystals during Thermal Heating and Cooling

This paper presents the results of the study of the domain structure of barium titanate crystals in a wide temperature range including the Curie point (T{sub C}) using the polarization-optical method in the reflected light and the force microscopy of the piezoelectric response. It is shown that a new a–c domain structure forms during cyclic heating of the crystal above T{sub C} and subsequent cooling to the ferroelectric phase. The role of uncompensated charges appeared on the crystal surface during the phase transition and their influence on the formation of the domain structure during cooling are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Observation of topologically protected states at crystalline phase boundaries in single-layer WSe2

Abstract Transition metal dichalcogenide materials are unique in the wide variety of structural and electronic phases they exhibit in the two-dimensional limit. Here we show how such polymorphic flexibility can be used to achieve topological states at highly ordered phase boundaries in a new quantum spin Hall insulator (QSHI), 1 T ′-WSe 2 . We observe edge states at the crystallographically aligned interface between a quantum spin Hall insulating domain of 1 T ′-WSe 2 and a semiconducting domain of 1 H -WSe 2 in contiguous single layers. The QSHI nature of single-layer 1 T ′-WSe 2 is verified using angle-resolved photoemission spectroscopy to determine band inversion around a 120 meV energy gap, as well as scanning tunneling spectroscopy to directly image edge-state formation. Using this edge-state geometry we confirm the predicted penetration depth of one-dimensional interface states into the two-dimensional bulk of a QSHI for a well-specified crystallographic direction. These interfaces create opportunities for testing predictions of the microscopic behavior of topologically protected boundary states.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Equations of state and phase transitions in stellar matter

Realistic description of core-collapsing supernovae evolution and structure of proto-neutron stars chiefly depends on microphysics input in terms of equations of state, chemical composition and weak interaction rates. At sub-saturation densities the main uncertainty comes from the symmetry energy. Within a nuclear statistical equilibrium (NSE) model with consistent treatment of clusterized and unbound components we investigate the meaning of symmetry energy in the case of dis-homogeneous systems, as the one thought to constitute the neutron star crust, and its sensitivity to the isovector properties of the effective interaction. At supra-saturation densities the situation is much more difficult because of the poor knowledge of nucleon-hyperon and hyperon-hyperon interactions and thermodynamic behavior in terms of phase transitions. Within a simple (npΛ) model we show that compressed baryonic matter with strangeness manifests a complex phase diagram with first and second order phase transitions. The fact that both are explored under strangeness chemical equilibrium and survive Coulomb suggests that they might have sizable consequences on star evolution. An example in this sense is the drastic reduction of the neutrino-mean free path in the vicinity of the critical point obtained within RPA which would lead to a less rapid star cooling.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Structural refinement of Pbnm-type perovskite films from analysis of half-order diffraction peaks

Engineering structural modifications of epitaxial perovskite thin films is an effective route to induce new functionalities or enhance existing properties due to the close relation of the electronic ground state to the local bonding environment. As such, there is a necessity to systematically refine and precisely quantify these structural displacements, particularly those of the oxygen octahedra, which is a challenge due to the weak scattering factor of oxygen and the small diffraction volume of thin films. In this paper, we present an optimized algorithm to refine the octahedral rotation angles using specific unit-cell-doubling half-order diffraction peaks for the a - a - c + Pbnm structure. The oxygen and A-site positions can be obtained by minimizing the squared-error between calculated and experimentally determined peak intensities using the (1/2 1/2 3/2) and (1/2 1/2 5/2) reflections to determine the rotation angle α about in-plane axes and the (1/2 5/2 1), (1/2 3/2 1), and (1/2 3/2 2) reflections to determine the rotation angle γ about the out-of-plane axis, whereas the convoluting A-site displacements associated with the octahedral rotation pattern can be determined using (1 1 1/2) and (1/2 1/2 1/2) reflections to independently determine A-site positions. The validity of the approach is confirmed by applying the refinement procedure to determine the A-site and oxygen displacements in a NdGaO 3 single crystal. Finally, the ability to refine both the oxygen and A-site displacements relative to the undistorted perovskite structure enables a deeper understanding of how structural modifications alter functionality properties in epitaxial films exhibiting this commonly occurring crystal structure.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Spectroscopic properties and martensitic phase transition of Y 4 Al 2 O 9 :Ce single crystals under high pressure

High pressure studies of monoclinic yttrium aluminum oxide single crystals (Y 4 Al 2 O 9 -YAM) doped with Ce 3+ ions grown by micro-pulling-down method are reported. Here, the results of absorption measurements in the mid-infrared prove the existence of four different sites in which Ce 3+ ions substitute Y ions, in accordance with the crystallographic structure of YAM. The lowest 5d level of Ce 3+ is located very close to the bottom of the conduction band for two of four Ce 3+ related centers at ambient pressure, which results in strong temperature quenching of their luminescence. Two other Ce 3+ centers do not emit at ambient pressure since their 5d levels are resonant with the conduction band. Application of high pressure above 11 GPa restores their luminescence. Consequences of such energy structure of various Ce 3+ sites in YAM for the Dorenbos theory are discussed. The bandgap energy of YAM is found to be 5.93 eV, which is the smallest out of the three yttrium aluminum oxides. High-pressure synchrotron angle dispersive x-ray diffraction and Raman scattering measurements identify a phase transition occurring at pressures between 8 and 11 GPa, which has martensitic character. Lastly, the second phase transition to another structure (likely with hexagonal symmetry) occurs at a pressure around 16 GPa.

36 MATERIALS SCIENCE↗
DOE OSTI2021

High-throughput design of high-performance lightweight high-entropy alloys

Developing affordable and light high-temperature materials alternative to Ni-base superalloys has significantly increased the efforts in designing advanced ferritic superalloys. However, currently developed ferritic superalloys still exhibit low high-temperature strengths, which limits their usage. Here we use a CALPHAD-based high-throughput computational method to design light, strong, and low-cost high-entropy alloys for elevated-temperature applications. Through the high-throughput screening, precipitation-strengthened lightweight high-entropy alloys are discovered from thousands of initial compositions, which exhibit enhanced strengths compared to other counterparts at room and elevated temperatures. The experimental and theoretical understanding of both successful and failed cases in their strengthening mechanisms and order-disorder transitions further improves the accuracy of the thermodynamic database of the discovered alloy system. This study shows that integrating high-throughput screening, multiscale modeling, and experimental validation proves to be efficient and useful in accelerating the discovery of advanced precipitation-strengthened structural materials tuned by the high-entropy alloy concept.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Imitation of spin density wave order in Cu 3 Nb 2 O 8

Spin density waves, based on modulated local moments, are usually associated with metallic materials, but have recently been reported in insulators which display coupled magnetic and structural order parameters. Here, we discuss one such example, the multiferroic Cu 3 Nb 2 O 8 , which is reported to undergo two magnetic phase transitions, first to an unknown antiferromagnetic phase at $T_N$ ≈ 26.5 K , and then to a helicoidal structure coupled to an electric polarization below $T_2$ ≈ 24 K which breaks the crystallographic inversion symmetry. By analogy with other complex oxides, one might naturally expect this intermediate phase to be a spin density wave phase. We apply spherical polarimetry to confirm the low-temperature magnetic structure, yet only observe a single magnetic phase transition to helicoidal order. We argue that the reported unknown phase actually supports an imitation spin density wave which originates from a decoupling of the components of the magnetic order parameter, as allowed by symmetry and driven by thermal fluctuations. This provides a mechanism for the magnetic, but not nuclear, structure to break inversion symmetry thereby creating an intermediate phase in the proximity of $T_N$ which imitates a spin density wave. As the temperature is reduced, this intermediate structure destabilizes the crystal such that a structural chirality is induced, as reflected by the emergence of the electric polarization, and the imitation spin density wave relaxes into a generic helicoid. This scenario in which critical fluctuations allow the magnetic structure to break inversion symmetry while the crystal structure remains centrosymmetric might be relevant to other complex multiferroics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗