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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Multifrequency emission from hot ion disks

The discovery of a large number of gamma-emitting active galactic nuclei (AGNs) by the EGRET instrument on the Compton Gamma Ray Observatory (CGRO) has spawned a lot of theoretical interest in the high-energy and multifrequency emission from these objects. Since most of them show evidence for relativistic outflow, jet models have received most of the attention so far. However, the presence of soft photons at the center of the active nucleus and the resulting Compton drag make it difficult to produce the observed amount of MeV/GeV emission. We explore hot, two-temperature accretion disks around Kerr black holes as an alternative to relativistic beam models for the production of the high-enerty emission. The decay of neutral pions created in the hot region produces photons with energies up to several hundred MeV. Relativistic pairs created as a result of charged pion decays produce additional inverse-Compton radiation in the range of approx. 1 keV-4 MeV if the pairs are exposed to UV radiation, or in the range of approx. 40 keV-150 MeV if the pairs are exposed to soft X-rays. This suggests that high-energy flares in AGNs may be triggered by changes in the disk structure (such as phase transitions or the development of electron scattering coronae) that temporarily shield the hot inner region from UV photons emitted at larger radii, thereby reducing the optical depth for MeV/GeV gamma-rays. Stochastic processes may also play a role in accelerating the utrarelativistic electrons responsible for producing the highest energy (GeV) emission.

Maisack, Michael↗
DOE OSTI2023

Accelerated Aging of PV Cables - The Development of Methods Towards Combined-Accelerated Stress Testing

PV cables allow the collection and distribution of electricity from modules to the energy grid. Durable cabling allows continuous operation of PV installations. Cables with a life less than that of the modules must be replaced - reducing electricity generation and adding to the system operating expense. We have examined the durability of a variety of representative cable samples using artificial UV weathering (IEC TS 62788-7-2) and combined accelerated stress testing (C-AST). Jackets in this study include PV-rated (polyolefin), building wire (PVC/PA), and multi-conductor (rubber, as in PV trackers), with some examples of black and red cables. Characterizations at read points include appearance (camera and optical microscope), surface roughness (linear profilometry), instrumented indentation, surface morphology (SEM), chemical composition (EDS), thermal decomposition (TGA), phase transition (DSC), crystalline structure (WAXS), and polymer chemical structure (FTIR). Complimentary examinations confirm damage to the external and interior layer(s) of less durable samples, including changes in morphology (e.g., cracking), chemistry (e.g., oxidation), structure, and mechanical performance (e.g., through-thickness modulus and hardness). The results may be generally compared to other examples from the field (PV installations) or after accelerated testing (IEC 61215). The methods in this study are presently being applied in a follow-on C-AST study, incorporating both dynamic and kinematic fixtures.

balance of systems↗
DOE OSTI2023

Cyclic versus Linear Alkylammonium Cations: Preventing Phase Transitions at Operational Temperatures in 2D Perovskites

Two-dimensional lead halide perovskites offer numerous attractive features for optoelectronics owing to their soft, deformable lattices and high degree of chemical tunability. While alteration of the metal and halide ions gives rise to significant modification of the bandgap energy, the organic spacer cations offer in-roads to tuning phase behavior and more subtle functionalities in ways that remain to be understood. Here, we study six variations of 2D perovskites changing only the organic spacer cations and demonstrate that these components intrinsically impact material response in important ways such as altering crystallographic structure, temperature-induced phase transitions, and photoluminescence emission. Two-dimensional perovskites containing commonly utilized aliphatic linear spacers, such as butylammonium, undergo phase transitions near room temperature. These transitions and temperature changes induce spacer-dependent variations in the emission spectra. Conversely, 2D perovskites comprising cyclic aliphatic spacers, such as cyclobutylammonium, are found to lack first-order phase transitions. These cyclic molecules are more sterically hindered within the crystal lattice, leading to temperature-induced contraction or expansion along certain crystallographic planes but no other significant thermal effects; additionally, they undergo changes in their emission spectra that cannot be explained by simple thermal expansion. Finally, given the similarities in the dielectric and chemical makeup of this set of six alkylammonium molecules, these results are unexpected and suggest a large structural and thermal phase space via spacer manipulation that could lead to improved 2D perovskite functionalization.

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

Exploring structural transitions at grain boundaries in Nb using a generalized embedded atom interatomic potential

The advancement in experimental techniques, like the atom probe tomography and high resolution electron microscopy, is fueling interest in studying structural transformations of grain boundaries in metal and alloys to uncover correlations between mechanical properties and solute or impurity segregation to grain boundaries. Atomistic modeling is an important tool that can pinpoint the intricate dynamics of grain boundary phase transitions, but the lack of accurate interatomic potentials needed to simulate the complex dynamics of grain boundary structural transitions and identify different metastable phases has been the bottleneck. To this end, we use niobium as a model body centered cubic (BCC) metal and develop an interatomic potential to study grain boundary phase transitions. The potential for Nb is based on a generalization of the embedded atomic method potential and has sufficient flexibility to learn complex energy landscapes using a small set of training structures. We systematically test and validate the using data from ab initio density functional theory calculations and experiments. Using this potential, we calculate energies of multiple symmetric-tilt grain boundaries spanning a wide range of misorientation angles. Additionally, we explore different metastable structures of the Σ 27(552) [$1\overline{1}0$] grain boundary and use molecular dynamic simulations to study the coexistence of metastable phases and grain boundary transitions at finite temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Extreme matter meets extreme gravity: Ultraheavy neutron stars with phase transitions

The speed of sound of the matter within neutron stars may contain nonsmooth structure related to first- or higher-order phase transitions. Here we investigate what are the observable consequences of structure in the speed of sound, such as bumps, spikes, step functions, plateaus, and kinks. One of the main consequences is the possibility of ultraheavy neutron stars (with masses larger than 2.5 solar masses), mass twins in heavy (with masses larger than 2 solar masses) and ultraheavy neutron stars. These stars pass all observational and theoretical constraints, including those imposed by recent LIGO/Virgo gravitational-wave observations and NICER x-ray observations. Here we thoroughly investigate other consequences of this structure in the speed of sound to develop an understanding of how nonsmooth features affect astrophysical observables, such as stellar radii, tidal deformability, moment of inertia, and Love number. Our results have important implications for future gravitational wave and x-ray observations of neutron stars and their impact in nuclear astrophysics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Pressure-Induced Chemical Bonding Effects on Lattice and Magnetic Instabilities in Antiferromagnetic Insulating CaMn 2 Sb 2

Exotic quantum phenomena often emerge near an electronic delocalization transition (EDT) from an antiferromagnetic insulating phase to a strongly correlated metallic state under pressure. We report the pressure-induced structural and magnetic evolution of the antiferromagnetic insulator CaMn 2 Sb 2 . Single-crystal X-ray diffraction reveals a first-order phase transition near 5.4 GPa from a trigonal P-3m1 structure to a monoclinic P2 1 /m phase accompanied by a ∼7% volume collapse. Residual electron density analysis at intermediate pressures reveals charge localization along Mn–Sb chains, signaling electronic instability preceding the structural transition. Bonding analysis indicates anisotropic Mn–Sb orbital reconfiguration under pressure, driving a distorted square-pyramidal geometry. Neutron scattering confirms the transition and identifies a pressure-induced incommensurate magnetic order, distinct from the ambient antiferromagnetic state. In the monoclinic phase, zigzag Mn chains exhibit antiferromagnetic coupling along the ac-plane, enabled by enhanced orbital overlap. These results establish CaMn 2 Sb 2 as a model system for studying the coupling of structural distortion, charge redistribution, and magnetic order in layered Mn pnictides under pressure.

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

Scale and rate in CdS pressure-induced phase transition

Here, we describe recent efforts to improve our predictive modeling of rate-dependent behavior at, or near, a phase transition using molecular dynamics simulations. Cadmium sulfide (CdS) is a well-studied material that undergoes a solid-solid phase transition from wurtzite to rock salt structures between 3 and 9 GPa. Atomistic simulations are used to investigate the dominant transition mechanisms as a function of orientation, size and rate. We found that the final rock salt orientations were determined relative to the initial wurtzite orientation, and that these orientations were different for the two orientations and two pressure regimes studied. The CdS solid-solid phase transition is studied, for both a bulk single crystal and for polymer-encapsulated spherical nanoparticles of various sizes.

42 ENGINEERING↗
DOE OSTI2021

Hybrid Double Perovskite Containing Helium: [He 2 ][CaZr]F 6

Perovskites are of great technological and geological importance, in large part, due to their considerable compositional and structural flexibility. However, the formation of perovskites with neutral species on their A-sites is very unusual. The formation, phase transitions and properties of [He 2 ][CaZr]F 6 , which is the first noble gas containing perovskite to be made, are reported. It is likely that a large family of related materials can also be prepared. On compression in neon, the negative thermal expansion (NTE) material CaZrF 6 amorphizes at ~ 0. 5 GPa. However, on compression in helium at room temperature, gas is inserted into the structure to form a perovskite with helium on the A-site. This suppresses the amorphization until > 3 GPa. Volume versus pressure and Raman measurements suggest that filling of the A-site, to give [He 2 ][CaZr]F 6 , is complete at > 1 GPa. The presence of helium on the A-site in this perovskite leads to a reduction in the magnitude of negative thermal expansion when compared to the parent phase CaZrF 6 , likely due to steric impediment of the transverse vibrational motion of fluoride. The helium also leads to considerable stiffening of the structure. At room temperature and ~2.5 GPa, the helium containing hybrid perovskite has a bulk modulus of ~ 47 GPa, whereas CaZrF 6 has a bulk modulus of ~ 40 GPa at ambient. At 15 K, the cubic perovskite [He 2 ][CaZr]F 6 undergoes a structural phase transition, that likely involves a cooperative tilting of framework octahedra to give a lower-symmetry phase, which is tentatively assigned as tetragonal.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dynamic Atomistic Polar Structure Underpins Ultrahigh Linear Electro-Optic Coefficient in Transparent Ferroelectric Ceramics

Transparent ferroelectrics with high linear electro-optic (EO) coefficients are critical for advanced electro-optical devices. However, achieving optical transparency in ferroelectric ceramics remains challenging due to visible light scattering caused by defects such as domain walls, grain boundaries, and pores. Here, we report the successful fabrication of transparent ferroelectric ceramics through innovative chemical composition design and an advanced two-step sintering process in the La-doped Pb(Mg 1/3 Nb 2/3 )O 3 –PbTiO 3 system. The optical transparency, which is near the theoretical upper limit, can be attributed to the wide band gap and the minimization of light scattering of defects. By minimizing porosity and engineering grain/domain sizes to differ significantly from the wavelengths of visible light, we suppress scattering, achieving optical transparency near the theoretical upper limit. Strikingly, these ceramics exhibit an ultrahigh linear EO coefficient of ∼1417 pm/V, over 65 times greater than that of LiNbO 3 single crystals, the current industry standard. We attribute this exceptional performance to dynamic atomistic polar structures within switchable, thermally stable domains, which enhance electronic polarization sensitivity. This mechanism is corroborated by dielectric spectroscopy, high-resolution transmission electron microscopy and simulation. Our findings offer insights into the design of cost-effective transparent materials with exceptional EO properties, paving the way for next-generation electro-optical devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Empty perovskites as Coulomb floppy networks: Entropic elasticity and negative thermal expansion

Floppy networks (FNs) provide valuable insight into the origin of anomalous mechanical and thermal properties in soft matter systems, from polymers, rubber, and biomolecules to glasses and granular materials. Here, we use the same FN concept to construct a quantitative microscopic theory of empty perovskites, a family of crystals with ReO 3 structure, which exhibit a number of unusual properties. One remarkable example is ScF 3 , which shows a near-zero-temperature structural instability and large negative thermal expansion (NTE). Furthermore, we trace these effects to an FN-like crystalline architecture formed by strong nearest-neighbor bonds, which is stabilized by net electrostatic repulsion that plays a role similar to osmotic pressure in polymeric gels. NTE in these crystalline solids, which we conceptualize as Coulomb floppy networks, emerges from the tension effect of Coulomb repulsion combined with the FN's entropic elasticity and has the same physical origin as in gels and rubber. Our theory provides an accurate, quantitative description of phonons, thermal expansion, compressibility, and structural phase diagram, all in excellent agreement with experiments. The entropic stabilization of critical soft modes, which play only a secondary role in NTE, explains the observed phase diagram. Significant entropic elasticity resolves the puzzle of a marked, ≈50% discrepancy between the experimentally observed bulk modulus and ab initio calculations. The Coulomb FN approach is potentially applicable to other important materials with markedly covalent bonds, from perovskite oxides to iron chalcogenides, whose anomalous vibrational and structural properties are still poorly understood.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Possible quadrupole-order-driven commensurate-incommensurate phase transition in B20 CoGe

For this study, the B20-type cobalt germanide CoGe was investigated by measuring the specific heat, resistivity, and 59 Co nuclear magnetic resonance (NMR). We observed a phase transition at T Q = 13.7 K, evidenced by a very narrow peak of the specific heat and sharp changes of the nuclear spin-spin (T 2 –1 ) and spin-lattice ( T 1 – 1 ) relaxation rates. The fact that the entropy release is extremely small and the Knight shift is almost independent of temperature down to low temperatures as anticipated in a paramagnetic metal indicates that the T Q transition is of nonmagnetic origin. In addition, we detected a crossover scale T 0 ~ 30 K below which the resistivity and the NMR linewidth increase, and T 1 –1 is progressively distributed in space, that is, a static and dynamical spatial inhomogeneity develops. While the order parameter for the T Q transition remains an open question, a group-theoretical analysis suggests that the finite electric quadrupole density arising from the low local site symmetry at cobalt sites could drive the crystal symmetry lowering from the P2 1 3 symmetry that is commensurate to the R3 symmetry with an incommensurate wave vector, which fairly well accounts for the T Q transition. The quadrupole-order-driven commensurate-incommensurate phase transition may be another remarkable phenomenon arising from the structural chirality inherent in the noncentrosymmetric B20 family.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Observations of twinning microstructure in iron ramp-compressed through the α – ε phase transition

Single crystal iron was ramp-compressed along the [100] axis at 4 GPa/ns through the α–ϵ phase transformation at 13 GPa. Unlike shock experiments, in these ramp compression experiments the bcc lattice is observed to be nearly isotropically relaxed before the phase transition. There was a mixed α/ϵ phase region starting at ~13 GPa which was observed for 0.75 ns until the peak stress of 18 GPa was reached. In situ x-ray diffraction measurements show the formation of new hcp orientations not reported in shock or quasistatic compression experiments. The new hcp orientations appear to be caused by {10¯11} <10¯1 ¯2> → {¯1011} <¯101¯2> sequential twins that occur during the phase transition. This twinning mechanism relieves the shear strain caused by the bcc-hcp phase transition from the isotropically relaxed bcc phase while subject to uniaxial compression. Furthermore, these results show that in iron the induced microstructure through a phase transition and the phase transition mechanism depend on the loading history.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1988

String mediated phase transitions

It is demonstrated from first principles how the existence of string-like structures can cause a system to undergo a phase transition. In particular, the role of topologically stable cosmic string in the restoration of spontaneously broken symmetries is emphasized. How the thermodynamic properties of strings alter when stiffness and nearest neighbor string-string interactions are included is discussed.

Copeland, ED↗
DOE OSTI2026

Application of Ibuprofen Sodium Dihydrate for Thermochemical Energy Storage

Thermochemical energy storage (TCES) offers a transformative approach to address grid instability by harnessing reversible chemical reactions for efficient heat storage and release. Here, we introduce pharmaceutical organic salt hydrates as a class of materials with exceptional performance for low-grade waste heat recovery. We demonstrate ibuprofen sodium dihydrate (ISD) as an example organic hydrate exhibiting a dehydration temperature range of 60-110 °C and a remarkable dehydration enthalpy of up to 59.5 kJ/mol of water, ideally suited for capturing industrial and residential waste heat. Using rigorous multimodal characterization, including thermogravimetric analysis, differential scanning calorimetry, in-situ FTIR, in-situ PXRD, and NMR, we demonstrate ISD's superior thermal, chemical, and structural stability over 150 hydration-dehydration cycles, achieving an unprecedented cycling efficiency of ~99.9%. Compared to conventional inorganic salt hydrates like strontium chloride hexahydrate and calcium oxalate monohydrate, ISD showcases enhanced durability without deliquescence or pulverization, even under high-humidity conditions. In-situ analyses confirm the transition from ISD to ibuprofen sodium anhydrous (ISA) proceeds with structural reorganization, thereby combining the dehydration mechanism with phase transitions, resulting in higher energy storage capacity. Microstructural analyses reveal that repeated water intercalation and structural transitions aid in creating significant porosity that enhances water transport kinetics, further improving the hydration/dehydration performance. By combining the phase change and chemical dehydration mechanisms, ISD paves the way for designing a new class of organic salt hydrates, offering tunable properties to meet diverse thermal energy storage demands and supporting sustainable grid resilience.

Thangaraj, Kavin C.↗