Engineering Papers⌕ Search

SEARCH · Engineering Papers

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Kinetic Properties and Half-Metallic Magnetism in Mn{sub 2}YAl Heusler Alloys

The electrical, magnetic, and galvanomagnetic properties of Mn{sub 2}YAl Heusler alloys (Y = Ti, V, Cr, Mn, Fe, Co, Ni) were experimentally studied. The temperature dependences of the electrical resistivity were obtained in a wide temperature range of 4.2–1000 K. The field dependences of the magnetoresistivity and the Hall effect were measured at T = 4.2 K in magnetic fields of up to 100 kOe, and the magnetization in fields of up to 70 kOe. The systems under consideration demonstrate strong ferromagnetism or compensated ferrimagnetism and phase transitions with a change in the magnetic structure are possible. The variability of the electronic structure in the series of these alloys, including the states of a half-metallic ferromagnet and a spin gapless semiconductor, is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

High field nuclear magnetic resonance in transition metal substituted BaFe{sub 2}As{sub 2}

We report high field {sup 75}As nuclear magnetic resonance (NMR) measurements on Co and Cu substituted BaFe{sub 2}As{sub 2} single crystals displaying same structural/magnetic transition T{sub 0}≃128 K. From our anisotropy studies in the paramagnetic state, we strikingly found virtually identical quadrupolar splitting and consequently the quadrupole frequency ν{sub Q}≃2.57(1) MHz for both compounds, despite the claim that each Cu delivers 2 extra 3d electrons in BaFe{sub 2}As{sub 2} compared to Co substitution. These results allow us to conclude that a subtle change in the crystallographic structure, particularly in the Fe–As tetrahedra, must be the most probable tuning parameter to determine T{sub 0} in this class of superconductors rather than electronic doping. Furthermore, our NMR data around T{sub 0} suggest coexistence of tetragonal/paramagnetic and orthorhombic/antiferromagnetic phases between the structural and the spin density wave magnetic phase transitions, similarly to what was reported for K-doped BaFe{sub 2}As{sub 2} [Urbano et al., Phys. Rev. Lett. 105, 107001 (2010)].

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Compositional heterogeneity in Cs y FA 1- y Pb(Br x I 1- x ) 3 perovskite films and its impact on phase behavior

Hybrid organic inorganic lead halide perovskite semiconductors of the form Cs y FA 1-y Pb(Br x I 1-x ) 3 are promising candidate materials for high-efficiency photovoltaics. Notably, cation and anion substitution can be used to tune the band gaps to optimize performance and improve stability. However, multi-component materials can be prone to compositional and structural inhomogeneity and the extent, length scale and impact of this heterogeneity on lead halide perovskite properties are not well understood. Here we use synchrotron X-ray diffraction to probe the evolution of crystal structure across the tetragonal-to-cubic phase transition for a series of Cs y FA 1-y Pb(Br x I 1-x ) 3 thin films with x = 0.05 to 0.3 and y = 0.17 to 0.40. We find that the transition occurs across a broad temperature range of approximately 40 °C, much larger than for pure compounds such as MAPbI 3 and MAPbBr 3 . Finally, we hypothesize that this smearing of the phase transition is due to compositional inhomogeneities that give rise to a distribution of local transition temperatures and we estimate the composition varies by about 10% to 15% with likely greater heterogeneity for the halide anion than the cation. This approach of mapping the transition is a simple and effective method of assessing heterogeneity, enabling evaluation of its impact.

36 MATERIALS SCIENCE↗
DOE OSTI2026

An Atom-Precise Approach to Damp First-Order Phase Transitions and Its Implications for Neuromorphic Signal Processing

Neuromorphic computing inspired by mammalian intelligence aims to emulate the nonlinear dynamics of biological neurons and synapses to achieve fast, low-energy, and highly efficient information processing. Brain-inspired computing relies on the design and discovery of materials exhibiting nonlinear current–voltage profiles, frequently underpinned by electronic state transitions, to achieve spiking neurons and dynamically tunable synapses. A signature challenge in the design of artificial neurons is controlling the steepness of first-order transitions in active elements, as abrupt transitions are at risk of driving unstable voltage and temperature oscillations, which result in catastrophic device failure. A critical knowledge gap is the lack of structure–function correlations mapping the composition and atomistic structure of crystalline solids to nonlinear dynamical response characteristics. Here, we address the key question of how modification of atomistic structure correlates with alteration of neuron-like functionality. Constructing oscillator circuits from millimeter-scale single crystals enables high-resolution atomic structure solutions, which we use to demonstrate that the selective positioning of Pb cations modifies charge ordering along a one-dimensional CuxV2O5 framework even at low insertion stoichiometries, thereby providing an atom-precise design parameter for damping first-order transitions. We use temperature-variant X-ray diffraction and X-ray spectroscopy to elucidate the suppression of Cu-ion shuttling based on the precise positioning of Pb ions in seven-coordinated tunnel interstitial sites as the mechanistic basis for transition broadening, thus bridging a critical gap between statistical mechanics and quantum chemical descriptions of phase transitions. Such mechanistic understanding thus paves the way to site-selective modification strategies for modulating the sharpness of first-order transitions, with an exemplary demonstration here in tuning neuronal signal processing.

Crystal structure↗
DOE OSTI2024

Mapping the nonequilibrium order parameter of a quasi-two dimensional charge density wave system

The driving force of a charge density wave (CDW) transition in quasi-two dimensional systems is still debated, while being crucial in understanding electronic correlation in such materials. Here we use femtosecond time- and angle-resolved photoemission spectroscopy combined with computational methods to investigate the coherent lattice dynamics of a prototypical CDW system. The photo-induced temporal evolution of the periodic lattice distortion associated with the amplitude mode reveals the dynamics of the free energy functional governing the order parameter. Our approach establishes that optically-induced screening rather than CDW melting at the electronic level leads to a transiently modified potential which explains the anharmonic behaviour of the amplitude mode and discloses the structural origin of the symmetry-breaking phase transition.

electronic properties and materials↗
DOE OSTI2015

Structural evolution in Ti-Cu-Ni metallic glasses during heating

The structural evolution of Ti{sub 50}Cu{sub 43}Ni{sub 7} and Ti{sub 55}Cu{sub 35}Ni{sub 10} metallic glasses during heating was investigated by in-situ synchrotron X-ray diffraction. The width of the most intense diffraction maximum of the glassy phase decreases slightly during relaxation below the glass transition temperature. Significant structural changes only occur above the glass transition manifesting in a change in the respective peak positions. At even higher temperatures, nanocrystals of the shape memory B2-Ti(Cu,Ni) phase precipitate, and their small size hampers the occurrence of a martensitic transformation.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Visualizations of coherent center domains in local Polyakov loops

Quantum Chromodynamics exhibits a hadronic confined phase at low to moderate temperatures and, at a critical temperature T{sub C}, undergoes a transition to a deconfined phase known as the quark–gluon plasma. The nature of this deconfinement phase transition is probed through visualizations of the Polyakov loop, a gauge independent order parameter. We produce visualizations that provide novel insights into the structure and evolution of center clusters. Using the HMC algorithm the percolation during the deconfinement transition is observed. Using 3D rendering of the phase and magnitude of the Polyakov loop, the fractal structure and correlations are examined. The evolution of the center clusters as the gauge fields thermalize from below the critical temperature to above it are also exposed. We observe deconfinement proceeding through a competition for the dominance of a particular center phase. We use stout-link smearing to remove small-scale noise in order to observe the large-scale evolution of the center clusters. A correlation between the magnitude of the Polyakov loop and the proximity of its phase to one of the center phases of SU(3) is evident in the visualizations. - Highlights: • We produce visualizations of center clusters in Polyakov loops. • The evolution of center clusters with HMC simulation time is examined. • Visualizations provide novel insights into the percolation of center clusters. • The magnitude and phase of the Polyakov loop are studied. • A correlation between the magnitude and center phase proximity is evident.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Republished: Colossal density-driven resistance response in the negative charge transfer insulator MnS 2

The Mn chalcogenides show a remarkable variation in structural and physical properties with density. In MnS 2 we observe a pronounced difference with the effects of varying hydrostaticity with pressure inducing a structural transition at 300 K. Within the pyrite phase, a colossal electrical resistance drop of 10 8 Ohms is observed by 12 GPa of nonhydrostatic compression at 300 K. DFT simulations reveal the metallization to be unexpectedly driven by previously unoccupied S$^{2-}_2$ σ$^*_{3p}$ antibonding states crossing the Fermi level. This is a seldom seen variant of the charge transfer insulator to metal transition for negative charge transfer insulators which have anions with an unsaturated valence. Finally, by 36 GPa of nonhydrostatic compression, the single presence of the low-spin insulating arsenopyrite (P2 1 /c) phase is confirmed, and the bulk metallicity is broken with the system returning to an insulative electronic state.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structural Evolution and Transition Dynamics in Lithium Ion Battery under Fast Charging: An Operando Neutron Diffraction Investigation

Abstract Fast charging (<15 min) of lithium‐ion batteries (LIBs) for electrical vehicles (EVs) is widely seen as the key factor that will greatly stimulate the EV markets, and its realization is mainly hindered by the sluggish diffusion of Li + . To have a mechanistic understanding of Li + diffusion within LIBs, in this study, structural evolutions of electrodes for a Ni‐rich LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622) || graphite cylindrical cell with high areal loading (2.78 mAh cm −2 ) are developed for operando neutron powder diffraction study at different charging rates. Via sequential Rietveld refinements, changes in structures of NMC622 and Li x C 6 are obtained during moderate and fast charging (from 0.27 C to 4.4 C). NMC622 exhibits the same structural evolution regardless of C‐rates. For phase transitions of Li x C 6 , the stage I (LiC 6 ) phase emerges earlier during the stepwise intercalation at a lower state of charge when charging rate is increased. It is also found that the stage II (LiC 12 ) → stage I (LiC 6 ) transition is the rate‐limiting step during fast charging. The LiC 12 → LiC 6 transition mechanism is further analyzed using the Johnson–Mehl–Avrami–Kolmogorov model. It is concluded as a diffusion‐controlled, 1D phase transition with decreasing nucleation kinetics under increasing chargingrates.

25 ENERGY STORAGE↗
DOE OSTI2016

Construction of New Coordination Polymers from 4’-(2,4-disulfophenyl)- 3,2’:6’3”-terpyridine: Polymorphism, pH-dependent syntheses, structures, and properties

Nine new coordination compounds, namely, [Co(HDSPTP){sub 2}(H{sub 2}O){sub 4}]·4H{sub 2}O (H{sub 2}DSPTP=4’-(2,4-disulfophenyl)-3,2’:6’3”-terpyridine, 1 and 2), {[Ni(DSPTP)(H_2O)_4]·3H_2O}{sub n} (3), {[Cu(HDSPTP)_2(H_2O)_3]·8H_2O}{sub n} (4), {[Cu(HDSPTP)_2(H_2O)_3]·6H_2O}{sub n} (5), {[Cu(DSPTP)(H_2O)_2]·H_2O}{sub n} (6), {[Zn(DSPTP)(H_2O)_2]·2H_2O}{sub n} (7), {[Cd(DSPTP)(H_2O)_2]·2H_2O}{sub n} (8), and [Ag{sub 2}(DSPTP)(H{sub 2}O)]{sub n} (9), were constructed based on a new ligand containing both terpyridyl and sulfo groups. The reactions of H{sub 2}DSPTP with Co(NO{sub 3}){sub 2}.6H{sub 2}O resulted in two mononuclear complexes (compounds 1 and 2). They are polymorphisms that display different hydrogen bonding networks. They are selectively synthesized by altering the added alkalis. The reaction of H{sub 2}DSPTP with Ni(NO{sub 3}){sub 2}·6H{sub 2}O resulted in a 1D “S-shaped” coordination chain (compound 3). The reactions of Cu(II) with H{sub 2}DSPTP at different pH value resulted in the following three compounds: two kinds of 1D chains obtained at pH 3.0 and 4.0 for compounds 4 and 5, respectively, and a 3D framework based on binuclear ring units with 4-connected sra topology (Compound 6). The reactions of H{sub 2}DSPTP with ds-block ions resulted in the following three compounds: a Zn(II) (compound 7) and a Cd(II) (compound 8) 3D frameworks with structures similar to that in compound 6, and a 3D framework based on tetranuclear Ag(I) SBUs with binodal (4,8)-connected flu type 3D framework topology. The structural diversity is mainly attributed to the rich coordination modes (from monodentate to µ{sub 7}-mode) and conformations (cis–cis and cis–trans) of HDSPTP{sup −}/DSPTP{sup 2−} ligands and the metal center and can be controllable synthesized by altering the alkalis, and pH value. Thermal stability of all compounds was performed, and the thermal behaviors of compounds 6 and 8 were further explored by PXRD. Compound 6 exhibits low thermal stability and undergo a crystalline–crystalline-amorphous phase transition as temperature increases from 25 °C to 200 °C, and show amorphous–crystalline phase transition when rehydrated. However, compound 8 exhibits high thermal stability above 500 °C. Its crystalline phase can retain above 300 °C and undergo a crystalline–crystalline phase transition as temperature increased to 400 °C, and transit back to compound 8 when rehydrated. Moreover, luminescence properties of compounds 7–9 were also investigated. - Graphical abstract: Series of coordination compounds based on a new terpyridine-based ligand, 4’-(2,4-disulfophenyl)-3,2’:6’3’’-terpyridine, were constructed. The syntheses, structural diversity, thermal stability, phase transition, and luminescent properties of selected compounds were explored. - Highlights: • Nine coordination polymers based on a new terpyridine-based ligand were obtained. • Both metal ion and coordination modes of H2DSPTP affect the structural diversity. • The Co(II) compounds are polymorphisms. • The pH-dependent syntheses of Cu(II) compounds were observed. • Compounds 6 and 8 exhibit phase transmission as temperature increased.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Direct evidence of an incommensurate phase in NaNbO{sub 3} and its implication in NaNbO{sub 3}-based lead-free antiferroelectrics

Hot-stage in situ transmission electron microscopy was employed to investigate the temperature-induced complex sequence of phase transitions in NaNbO{sub 3} polycrystalline. In addition to the commonly recognized P (Pbma) → R (Pmnm) → S (Pnmm) phase transitions, incommensurate phases were observed to exist in P and R phase regions. The former (in the P → R transition region) is coincident with a diffused dielectric peak appearing at ∼170 °C, and the latter (in the R → S transition region) serves as an intermediate structure to bridge the two sub-phases in the R phase region. The incommensurate phase in the P phase region can be inferred from the polarization current density and differential dielectric permittivity anomalies, and it provides the bridge structure during the electric field-induced polarization reversal and antiferroelectric-to-ferroelectric transition in NaNbO{sub 3} solid solutions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Stabilization of 4H hexagonal phase in gold nanoribbons

Gold, silver, platinum and palladium typically crystallize with the face-centred cubic structure. Here we report the high-yield solution synthesis of gold nanoribbons in the 4H hexagonal polytype, a previously unreported metastable phase of gold. These gold nanoribbons undergo a phase transition from the original 4H hexagonal to face-centred cubic structure on ligand exchange under ambient conditions. Using monochromated electron energy-loss spectroscopy, the strong infrared plasmon absorption of single 4H gold nanoribbons is observed. Furthermore, the 4H hexagonal phases of silver, palladium and platinum can be readily stabilized through direct epitaxial growth of these metals on the 4H gold nanoribbon surface. Our findings may open up new strategies for the crystal phase-controlled synthesis of advanced noble metal nanomaterials.

Science & Technology - Other Topics↗
DOE OSTI2015

Local structure of temperature and pH-sensitive colloidal microgels

The temperature dependence of the local intra-particle structure of colloidal microgel particles, composed of interpenetrated polymer networks, has been investigated by small-angle neutron scattering at different pH and concentrations, in the range (299÷315) K, where a volume phase transition from a swollen to a shrunken state takes place. Data are well described by a theoretical model that takes into account the presence of both interpenetrated polymer networks and cross-linkers. Two different behaviors are found across the volume phase transition. At neutral pH and T ≈ 307 K, a sharp change of the local structure from a water rich open inhomogeneous interpenetrated polymer network to a homogeneous porous solid-like structure after expelling water is observed. Differently, at acidic pH, the local structure changes almost continuously. These findings demonstrate that a fine control of the pH of the system allows to tune the sharpness of the volume-phase transition.

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

Polymorphism and Phase Control in Dion–Jacobson 2D 3-(Aminomethyl)piperidinium-Based Metal Iodide Perovskites

Two-dimensional halide perovskites exhibit rich structural diversity and tunable optoelectronic properties, making them promising materials for energy, sensing, and photonic applications. In this work, we report the structural mapping of four distinct polymorphs, γ (P2 1 /c), β (P4/mbm), α (P4/mmm), and δ (Cmcm) in the two-dimensional iodoplumbate, iodostannate, and iodogermanate perovskite so-called Dion-Jacobson series (3AMP)MI4 (M = Sn, Pb, Ge), where 3AMP is 3-(aminomethyl)piperidinium. The phases exhibit systematic evolution in octahedral distortion, lattice symmetry, and metal–halide geometry, enabling structural control over optoelectronic properties. Notably, the α-phase of (3AMP)SnI 4 represents a rare, ambient-stable, high-symmetry structure for Sn-based perovskites, without a phase transition down to 100 K. Variable-temperature single-crystal diffraction, powder x-ray diffraction (PXRD), and calorimetry reveal metal- and temperature-dependent polymorph interconversions, including the emergence of long range supercell reflections in Pb-rich compositions at low temperature. Optical spectroscopy and photoelectron yield spectroscopy confirm band gap tunability and band alignment trends, highlighting symmetry-dependent shifts and anomalous band gap bowing in mixed-metal systems, verified by electronic structure calculations. Calculations additionally indicate that the higher symmetry phases have reduced electron and hole effective masses compared to the lower symmetry phases.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Photocarrier-induced persistent structural polarization in soft-lattice lead halide perovskites

The success of the lead halide perovskites in diverse optoelectronics has motivated considerable interest in their fundamental photocarrier dynamics. Here, in this work, we report the discovery of photocarrier-induced persistent structural polarization and local ferroelectricity in lead halide perovskites. Photoconductance studies of thin-film single-crystal CsPbBr 3 at 10 K reveal long-lasting persistent photoconductance with an ultralong photocarrier lifetime beyond 10 6 s. X-ray diffraction studies reveal that photocarrier-induced structural polarization is present up to a critical freezing temperature. Photocapacitance studies at cryogenic temperatures further demonstrate a systematic local phase transition from linear dielectric to paraelectric and relaxor ferroelectric under increasing illumination. Our theoretical investigations highlight the critical role of photocarrier–phonon coupling and large polaron formation in driving the local relaxor ferroelectric phase transition. Our findings show that this photocarrier-induced persistent structural polarization enables the formation of ferroelectric nanodomains at low temperature, which suppress carrier recombination and offer the possibility of exploring intriguing carrier–phonon interplay and the rich polaron photophysics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
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↗