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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,657 records · Page 92
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Effect of self-phase modulation and cross-phase modulation on OFDM signals in fibre-optic access networks

We consider a passive fibre-optic transmission system using orthogonal subcarriers in channels with quadrature phase-shift keying and quadrature-amplitude modulation formats. A technique is proposed for estimating the signal quality index in orthogonal frequency division multiplexing, based on the transformation of phase distortions of channel carriers into distortions of signal levels. The deterioration in the quality index is found to be due to nonlinear phenomena (self-phase modulation and cross-phase modulation) and noise of the optical amplifier. Relations are given that allow an optimum power level of the optical signal to be chosen as a function of the modulation format of the channels. (fibre-optic communication)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Real-Time Observation of Order-Disorder Transformation of Organic Cations Induced Phase Transition and Anomalous Photoluminescence in Hybrid Perovskites

A fundamental understanding of the interplay between the microscopic structure and macroscopic optoelectronic properties of organic-inorganic hybrid perovskite materials is essential to design new materials and improve device performance. However, how exactly the organic cations affect the structural phase transition and optoelectronic properties of the materials is not well understood. Here, real-time, in situ temperature-dependent neutron/X-ray diffraction and photoluminescence (PL) measurements reveal a transformation of the organic cation CH 3 NH 3 + from order to disorder with increasing temperature in CH 3 NH 3 PbBr 3 perovskites. The molecular-level order-to-disorder transformation of CH 3 NH 3 + not only leads to an anomalous increase in PL intensity, but also results in a multidomain to single-domain structural transition. Lastly, this discovery establishes the important role that organic cation ordering has in dictating structural order and anomalous optoelectronic phenomenon in hybrid perovskites.

25 ENERGY STORAGE↗
DOE OSTI2018

FeRh ground state and martensitic transformation

Cubic B2 FeRh exhibits a metamagnetic transition [(111) antiferromagnet (AFM) to ferromagnet (FM)] around 353 K and remains structurally stable at higher temperatures. However, the calculated zero-Kelvin phonons of AFM FeRh exhibit imaginary modes at M points in the Brillouin zone, indicating a premartensitic instability, which is a precursor to a martensitic transformation at low temperatures. Combining electronic-structure calculations with ab initio molecular dynamics, conjugate gradient relaxation, and the solid-state nudged-elastic band methods, we predict that AFM B2 FeRh becomes unstable at ambient pressure and transforms without a barrier to an AFM(111) orthorhombic (martensitic) ground state below 90±10K. In conclusion, we also consider competing structures, in particular, a tetragonal AFM(100) phase that is not the global ground state, as proposed, but a constrained solution.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Wave packets and WKB theory in phase space

A practical difficulty of traditional Wentzel-Kramer-Brillouin (WKB) theory is that it suffers from non-physical infinities at caustics. A theoretical difficulty is that it does not possess any reasonable covariance or invariance properties under transformations in phase space. It turns out that the solution of one of these problems also solves the other, and leads to a version of WKB theory in phase space. The new theory is most easily implemented by using wave packets.

Littlejohn, Robert G.↗
DOE OSTI2017

Structure transformation of Ti films deposited on SiC single crystal substrates

Highlights: • In this paper, an interesting intermediate state of the fcc-hcp transformation in Ti films was observed. • We figured this intermediate structure out by XRD and HRTEM. • The formation of this intermediate state and the mechanism of thickness-dependent fcc-hcp transformation were discussed. - Abstract: This paper reports the structure transformation of Ti films deposited on SiC(0001) single crystal substrates using DC magnetron sputtering. Film thickness, sputter power and temperature of deposition were changed to investigate structure transformation of Ti films. The structure characterization of Ti film was performed by means of X-Ray Diffraction (XRD) and High-Resolution Transmission Electron Microscope (HRTEM). The results showed that the Ti film grew epitaxially with a face centered cubic (fcc) structure even the thickness is up to about 50 nm. High temperature and low sputter power are propitious to the formation of fcc-Ti. An interesting intermediate state of the fcc-hcp transformation was observed. This intermediate structure could help us to understand the mechanism of thickness-dependent fcc-hcp transformation in Ti thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Atomically Revealing Bulk Point Defect Dynamics in Hydrogen‐Driven γ‐Fe 2 O 3 → Fe 3 O 4 → FeO Transformation

Understanding how point defects in the bulk govern redox transformations is essential for advancing hydrogen-based metal production and designing high-performance oxide materials. This study reveals the atomic-scale mechanisms driving hydrogen-induced reduction of γ-Fe 2 O 3 to Fe 3 O 4 , focusing on how bulk vacancy dynamics dictate structural evolution and reaction kinetics. A key finding is the pronounced contrast in defect behavior between the two oxides: in γ-Fe 2 O 3 , intrinsic Fe vacancies promote oxygen vacancy clustering, destabilizing the local lattice and driving nanopore formation. In contrast, Fe 3 O 4 exhibits a higher oxygen vacancy formation energy and lacks intrinsic Fe vacancies, suppressing vacancy aggregation and maintaining a dense, pore-free structure. This divergence governs distinct reduction pathways—γ-Fe 2 O 3 undergoes an interface-reaction-limited transformation confined to the γ-Fe 2 O 3 /Fe 3 O 4 boundary, while Fe 3 O 4 supports a uniform increase in oxygen vacancy concentration, enabling bulk-phase reduction to lower-oxide FeO. Integrated in situ electron microscopy and density functional theory modeling uncover a vacancy-mediated mechanism, where synergistic cation-anion vacancy dynamics steer microstructure evolution and phase progression. These insights highlight the critical role of vacancy dynamics in controlling oxide reactivity and offer a pathway toward vacancy engineering to enhance reduction kinetics in hydrogen metallurgy and to tailor porosity, reactivity, and structural resilience in oxide-based catalysts and energy materials.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Berry phase in Heisenberg representation

We define the Berry phase for the Heisenberg operators. This definition is motivated by the calculation of the phase shifts by different techniques. These techniques are: the solution of the Heisenberg equations of motion, the solution of the Schrodinger equation in coherent-state representation, and the direct computation of the evolution operator. Our definition of the Berry phase in the Heisenberg representation is consistent with the underlying supersymmetry of the model in the following sense. The structural blocks of the Hamiltonians of supersymmetrical quantum mechanics ('superpairs') are connected by transformations which conserve the similarity in structure of the energy levels of superpairs. These transformations include transformation of phase of the creation-annihilation operators, which are generated by adiabatic cyclic evolution of the parameters of the system.

Andreev, V. A.↗
DOE OSTI2017

Polymorphism and structure of Nd{sub 2}MоO{sub 6} single crystals

The tetragonal and monoclinic modifications of Nd{sub 2}MoO{sub 6} single crystals have been investigated by X-ray diffraction. The analysis has been on laboratory sources (2D CCD diffractometers: Xcalibur S (Shared Research Center, Institute of Crystallography, Russian Academy of Sciences) and BRUKER Smart APEX 2 (Shared Research Center, Institute of General and Inorganic Chemistry, Russian Academy of Sciences)) and on a synchrotron radiation source (ESRF, Grenoble, PILATUS@SNBL diffractometer). Local displacements of all atoms in the oxymolybdate structure have been revealed for the first time using electron density difference maps. Possible violation of the translational periodicity in the distribution of Mo and Nd atoms over types is indirectly confirmed, and statistical disorder of oxygen atoms is revealed. The results of the study confirm the previous suggestion that polymorphic transformations occur in oxymolybdates at a very low rate and, apparently, continuously in a wide temperature range. With an increase in temperature, layers undergo ordering according to the cation type as a result of the phase transition from the monoclinic to the tetragonal phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Influence of cation substitution on the polymorphic transformation in Ag{sub 2–х}Cu{sub х}S (х = 0.45, 0.8, and 1.07) crystals

The influence of the concentration substitution of Ag ions for Cu ions in the structure of Ag{sub 2–х}Cu{sub х}S (х = 0.45, 0.8, and 1.07) solid solutions on the temperature of polymorphic phase transitions is demonstrated. The phase composition of Ag{sub 2–х}Cu{sub х}S (х = 0.45, 0.8, and 1.07) solid solutions has been investigated by X-ray diffraction at different temperatures. It is shown that the structure of the polymorphic modification of Ag{sub 0.93}Cu{sub 1.07}S composition and the phase transition temperature correspond to the structure and parameters of AgCuS single crystal. The structures of the modifications of compositions with a high silver concentration (Ag{sub 1.55}Cu{sub 0.45}S and Ag{sub 1.2}Cu{sub 0.8}S) and the phase transitions temperatures differ from the structure and corresponding parameters of AgCuS single crystal.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Using Multigrain Crystallography to Explore the Microstructural Evolution of the α-Olivine to γ-Ringwoodite Transformation and ε-Mg2SiO4 at High Pressure and Temperature

The introduction of multigrain crystallography (MGC) applied in a laser-heated diamond anvil cell (LH-DAC) using synchrotron X-rays has provided a new path to investigate the microstructural evolution of materials at extreme conditions, allowing for simultaneous investigations of phase identification, strain state determination, and orientation relations across phase transitions in a single experiment. Here, we applied this method to a sample of San Carlos olivine beginning at ambient conditions and through the α-olivine → γ-ringwoodite phase transition. At ambient temperatures, by measuring the evolution of individual Bragg reflections, olivine shows profuse angular streaking consistent with the onset of yielding at a measured stress of ~1.5 GPa, considerably lower than previously reported, which may have implications for mantle evolution. Furthermore, γ-ringwoodite phase was found to nucleate as micron to sub-micron grains imbedded with small amounts of a secondary phase at 15 GPa and 1000 °C. Using MGC, we were able to extract and refine individual crystallites of the secondary unknown phase where it was found to have a structure consistent with the ε-phase previously described in chondritic meteorites.

36 MATERIALS SCIENCE↗
DOE OSTI2019

The Mechanism of Influence of Disperse Nanoparticles on Parameters of the Martensitic Transitions in Alloys with the Shape Memory Effect

Within the diffuse martensitic transition theory based on the thermodynamic and kinetic equations and relations, the mechanism of influence of disperse nanoparticles on the parameters of martensitic transitions in alloys with the shape memory effect (SME) is analyzed. The objects of the analysis are the TiNi alloy with the varied sizes of Ti{sub 3}Ni{sub 4} particle at their constant volume concentration, and the NiMnGaTb alloy with Tb precipitate particles with constant sizes and variation of volume concentration of the precipitates. Information about these alloys is available in the literature. The analysis has shown that, due to the coherent coupling of the Ti{sub 3}Ni{sub 4} particles with the substrate, the temperature width of the transition R–B19' depends on the particle sizes, which confirms the earlier established regularity of the local interior strain influence on this parameter. Concerning the NiMnGaTb alloy, the analysis has shown that, due to the presence of interior local strains associated with the Tb particles, the temperature width of the martensitic transformations increases linearly alongside the growth of the particle concentration in the alloy. The existence of the critical value of the particle concentration, above which the temperature width of the transition becomes indefinitely large, and the martensitic transformation in the alloy is blocked, is shown.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Characterization of microstructure and tempering response of conventionally quenched, short- and long-time sub-zero treated PM Vanadis 6 ledeburitic tool steel

Highlights: • Sub-zero treatment refines the microstructural features of Vanadis 6 steel. • Sub-zero treatments foster the precipitation of M{sub 3}C carbides at low temperatures • Transformation of retained austenite is accelerated due to sub-zero treatment. • Elevated hardness of sub-zero treated steel is preserved up to a temperature of 500 °C. • Tempering above 500 °C reduces hardness more significantly due to sub-zero treatment. - Abstract: The microstructure and tempering response of ledeburitic steel Vanadis 6 subjected to sub-zero treatments at a boiling temperature of liquid nitrogen for 4 and 17 h have been examined with reference to conventional heat treatment. The obtained results infer that i) sub-zero treatment induces time-dependent reduction of retained austenite amount, ii) the steel contains considerably enhanced population density of small globular carbides after sub-zero treatments; the population density is directly proportioned to the duration of sub-zero treatment, iii) application of sub-zero treatment results in overall refinement of the microstructure, iv) decomposition of retained austenite is accelerated by sub-zero treatments, v) tempering treatment reduces the population density of small globular carbides, vi) sub-zero treatments modify the precipitation behaviour of carbides; the precipitation of transient M{sub 3}C is accelerated within the low-temperature tempering range, but the precipitation of stable M{sub 7}C{sub 3} carbides is rather suppressed within the normal secondary hardening temperature range, viii) the application of sub-zero treatment leads to complete loss of secondary hardening peak, ix) the overall tempering response of the Vanadis 6 steel is a result of competition between the tempering of the martensite, decomposition of the retained austenite, variations in the small globular carbides count, and precipitation of carbides; higher hardness of sub-zero treated and low-temperature tempered steel can be attributed to lower retained austenite amount, and much higher number of small globular carbides while the loss of secondary hardening peak is explained by much lower contribution of secondary martensitic transformation, suppressed precipitation of special alloy carbides, and reduced number of small globular carbides.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effect of Hot Deformation on Texture and Microstructure in Fe-Mn Austenitic Steel During Compression Loading

Hot compression tests of a new high-Mn austenitic steel were carried out at deformation temperatures of 700, 800, 900, and 1000 °C under strain rate of 0.01 s{sup −1}. The hot deformation behavior was investigated by the analyses of flow curves, texture, and deformed microstructures. Microstructures of the deformed specimens and macrotexture were examined using electron backscatter diffraction and x-ray diffraction methods, respectively. The results showed that the flow stress depended strongly on the deformation temperature and decreased by increasing deformation temperature. The microstructural evidence indicated that the dynamic recrystallization (DRX) process of experimental steel was initiated at 800 °C with necklace structure. The volume fraction of DRX grains was considerably increased by increasing deformation temperature to 1000 °C. Texture of the DRX grains tended to become a weak texture and was associated with the formation of Goss and R-Cube components. Meanwhile, martensitic transformation was detected in the hot-deformed austenite. The martensitic transformation was the most difficult in the DRX grains because of the effect of small grain size. The tendency of transformation was decreased after compression at 1000 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Theoretical Modeling of the Non-equilibrium Amorphous State in 1T-TaS{sub 2}

1T-TaS{sub 2} is known for it’s remarkably complex phase diagram and it’s unique long-lived metastable hidden (H) state. Recently, a novel metastable state has been discovered using higher fluences for photoexcitation than in the case of the H state. The state has been dubbed as amorphous (A) due to it’s similarity to glass. Expanding on the work of Brazovskii and Karpov, we show that the A state can be successfully modeled with classical interacting polarons on a two dimensional hexagonal lattice. We have found that the polaron configuration of the A state corresponds to a frustrated screened Coulomb system, where there is no order-disorder phase transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Molecular dynamics simulation of vacancy and void effects on strain-induced martensitic transformations in Fe-50 at.% Ni model concentrated solid solution alloy

Strain-induced martensitic transformations can improve the strength and ductility of some face centered cubic (FCC) metals and alloys. Irradiation-induced defects such as vacancies, dislocation loops, and voids activate martensitic transformations over a wider range of mechanical loading conditions than in pristine material. Furthermore, the mechanisms underlying irradiation-enabled martensite transformations remain unclear. In this work, we use molecular dynamics simulations to study the effect of vacancies and voids on strain-induced martensitic transformations in a model concentrated solid solution alloy Fe-50 at.% Ni. It has been found that single vacancies have no resolvable effect on the transformation because they reduce the stacking fault energy by a relatively insignificant margin and do so only if the vacancy is located on the stacking fault plane. Voids, however, activate the martensite transformation through shear strain accumulation around the void due to dislocation pileup. The larger the void, the more pronounced this effect.

36 MATERIALS SCIENCE↗