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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Expression of interfacial Seebeck coefficient through grain boundary engineering with multi-layer graphene nanoplatelets

Energy filtering has been a long-sought strategy to enhance a thermoelectric material's figure of merit zT through improving its power factor. Here we show a composite of multi-layer graphene nanoplatelets (GNP) and n-type Mg 3 Sb 2 leads to the expression of an energy filtering like effect demonstrated by an increase in the material's Seebeck coefficient and maximum power factor, without impact on the material's carrier concentration. We analyse these findings from the perspective of a heterogeneous material consisting of grain and grain boundary phases, instead of a more traditional and common analysis that assumes a homogeneously transporting medium. An important implication of this treatment is that it leads to the development of an interfacial Seebeck coefficient term, which can explain the observed increase in the material's Seebeck coefficient. The contribution of this interfacial Seebeck coefficient to the overall Seebeck coefficient is determined by the relative temperature drop across the grain boundary region compared to that of the bulk material. In Te doped Mg 3 Sb 2 we show the introduction of GNP increases the interfacial thermal resistance of grain boundaries, enhancing the contribution of the interfacial Seebeck coefficient arising from grain boundaries to the overall Seebeck coefficient. Without significant detriment to the electrical conductivity this effect results in a net increase in maximum power factor. This increased interfacial thermal resistance also leads to the synergistic reduction of the total thermal conductivity. As a result, we enhance zT of the Mg 3 Sb 2 to a peak value of 1.7 near 750 K. Considering the two-dimensional nature of the grain boundary interface, this grain boundary engineering strategy could be applied to a few thermoelectric systems utilizing various two-dimensional nanomaterials.

42 ENGINEERING↗
DOE OSTI2017

Pressure effects in the itinerant antiferromagnetic metal TiAu

Here, we report the pressure dependence of the Néel temperature T N up to P ≈ 27 GPa for the recently discovered itinerant antiferromagnet (IAFM) TiAu. The T N (P) phase boundary exhibits unconventional behavior in which the Néel temperature is enhanced from T N ≈ 33 K at ambient pressure to a maximum of T N ≈ 35 K occurring at P ≈ 5.5 GPa. Upon a further increase in pressure, T N is monotonically suppressed to ~22 K at P ≈ 27 GPa. We also find a crossover in the temperature dependence of the electrical resistivity ρ in the antiferromagnetic (AFM) phase that is coincident with the peak in T N (P), such that the temperature dependence of ρ = ρ 0 + A n T n changes from n≈3 during the enhancement of T N to n ≈ 2 during the suppression of T N . Based on an extrapolation of the T N (P) data to a possible pressure-induced quantum critical point, we estimate the critical pressure to be P c ≈ 45 GPa.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Processing and properties of PSZT 95/5 ceramics with varying Ti and Nb substitution

Niobium doped lead-tin-zirconate-titanate ceramics near the PZT 95/5 orthorhombic AFE – rhombohedral FE morphotropic phase boundary Pb 1-0.5y (Zr 0.865-x Ti x Sn 0.135 ) 1-y Nb y O 3 were prepared according to a 2 2+1 factorial design with x = 0.05, 0.07 and y = 0.0155, 0.0195. The ceramics were prepared by a traditional solid-state synthesis route and sintered to near full density at 1250°C for 6 hours. All compositions were ~98% dense with no detectable secondary phases by XRD. The ceramics exhibited equiaxed grains with intergranular porosity and grain size was ~5 μm, decreasing with niobium substitution. Compositions exhibited remnant polarization values of ~32 μC/cm 2 , increasing with Ti substitution. Depolarization by the hydrostatic pressure induced FE-AFE phase transition was drastically affected by variation of the Ti and Nb substitution, increasing at a rate of 113 MPa / 1% Ti and 21 MPa / 1% Nb. Total depolarization output was insensitive to the change in Ti and Nb substitution, ~32.8 μC/cm 2 for the PSZT ceramics. The R3c-R3m and R3m-Pm3m phase transition temperatures on heating ranged from 90 to 105°C and 183 to 191°C, respectively. Ti substitution stabilized the R3c and R3m phases to higher temperatures, while Nb substitution stabilized the Pm3m phase to lower temperatures. Thermal hysteresis of the phase transitions was also observed in the ceramics, with transition temperature on cooling being as much as 10°C lower.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Physics in the Machine: Integrating Physical Knowledge in Autonomous Phase-Mapping

Application of artificial intelligence (AI), and more specifically machine learning, to the physical sciences has expanded significantly over the past decades. In particular, science-informed AI, also known as scientific AI or inductive bias AI, has grown from a focus on data analysis to now controlling experiment design, simulation, execution and analysis in closed-loop autonomous systems. The CAMEO (closed-loop autonomous materials exploration and optimization) algorithm employs scientific AI to address two tasks: learning a material system’s composition-structure relationship and identifying materials compositions with optimal functional properties. By integrating these, accelerated materials screening across compositional phase diagrams was demonstrated, resulting in the discovery of a best-in-class phase change memory material. Key to this success is the ability to guide subsequent measurements to maximize knowledge of the composition-structure relationship, or phase map. In this work we investigate the benefits of incorporating varying levels of prior physical knowledge into CAMEO’s autonomous phase-mapping. This includes the use of ab-initio phase boundary data from the AFLOW repositories, which has been shown to optimize CAMEO’s search when used as a prior.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Demystify radiation-enhanced hydrogen isotope diffusion in Fe-Ni-Cr austenitic stainless steels

Understanding and containing hydrogen isotope diffusion is crucial for many nuclear applications. In situ experiments have consistently shown that radiation significantly enhances isotope diffusion in austenitic stainless steels. Despite extensive research, the mechanism behind this phenomenon remains elusive, as most radiation-induced defects (e.g., vacancies, dislocations, and grain boundaries) typically trap hydrogen, thereby slowing diffusion. While grain boundaries may increase in-plane diffusivity and interstitials may enhance diffusion due to material swelling, these effects are relatively minor. Utilizing an Fe-Ni-Cr-H interatomic potential for stainless steels, we conducted extensive molecular dynamics simulations to investigate the origins of radiation-enhanced diffusion. Here, our findings reveal that when a system is resolidified, mimicking defects created by radiation displacements, the resulting structure contains a mixture of phases, boundaries, and dislocation networks. This defective structure significantly increases hydrogen diffusivity, enhancing it by approximately 1.7 times at 900 K. These results suggest that the complex defect structures formed during radiation displacements are the primary drivers of the observed diffusion enhancement, providing valuable insights into the mechanisms underlying radiation-enhanced diffusion in nuclear materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Preparation and characterization of Pb(Lu1/2Nb1/2)O3-Pb(Ni1/3Nb2/3)O3-PbTiO3 ternary ferroelectric ceramics with high piezoelectric constant

Highlights: • PLN-PNN-PT ternary ferroelectric systems were prepared by two-step method. • PLN-PNN-PT ceramics exhibit typical relaxor behavior. • 0.17PLN-0.47PNN-0.36PT ceramic has optimal properties (T{sub C} ∼ 142 °C, d{sub 33} ∼ 378 pC/N). - Abstract: Pb(Lu{sub 1/2}Nb{sub 1/2})O{sub 3}-Pb(Ni{sub 1/3}Nb{sub 2/3})O{sub 3}-PbTiO{sub 3} ferroelectric ceramics were successfully prepared by a modified two-step columbite precursor method. The structural, dielectric, ferroelectric and piezoelectric properties were characterized by X-ray diffraction, ferroelectric and dielectric measurements. All the obtained samples have pure perovskite structure. The composition of 0.17PLN-0.47PNN-0.36PT within morphotropic phase boundary exhibits optimal properties with piezoelectric coefficient d{sub 33} = 378 pC/N, Curie temperature Tc = 142 °C, dielectric constant ε΄ = 4700, dielectric loss tangent tanδ = 0.05, remnant polarization Pr = 27.1 μC/cm{sup 2} and coercive field Ec = 8.89 KV/cm. According to Curie-Weiss Law and Lorentz-type quadratic relationship, the dielectric behavior was studied and the relaxor factor γ is between 1.55–1.87, indicating the character of diffuse phase transition of the Pb(Lu{sub 1/2}Nb{sub 1/2})O{sub 3}-Pb(Ni{sub 1/3}Nb{sub 2/3})O{sub 3}-PbTiO{sub 3} ceramics. The excellent piezoelectric properties and high Curie temperature make this system a promising material for high-power transducer applications in a broad temperature range.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Anti-phase domains in cubic GaN

The existence of anti-phase domains in cubic GaN grown on 3C-SiC/Si (001) substrates by plasma-assisted molecular beam epitaxy is reported. The influence of the 3C-SiC/Si (001) substrate morphology is studied with emphasis on the anti-phase domains (APDs). The GaN nucleation is governed by the APDs of the substrate, resulting in equal plane orientation and the same anti-phase boundaries. The presence of the APDs is independent of the GaN layer thickness. Atomic force microscopy surface analysis indicates lateral growth anisotropy of GaN facets in dependence of the APD orientation. This anisotropy can be linked to Ga and N face types of the {l_brace}111{r_brace} planes, similar to observations of anisotropic growth in 3C-SiC. In contrast to 3C-SiC, however, a difference in GaN phase composition for the two types of APDs can be measured by electron backscatter diffraction, {mu}-Raman and cathodoluminescence spectroscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Specific Features of the Structure and Properties of High-Temperature Oxide Materials Based on Bismuth Sodium Titanate

Single-phase ceramic samples from the region of morphotropic phase boundary in the (1–x)(Na{sub 0.5}Bi{sub 0.5})TiO{sub 3–x}BaTiO{sub 3} and (1–y)[(Na{sub 0.5}Bi{sub 0.5})TiO{sub 3–x}BaTiO{sub 3}]–yBi(Mg{sub 0.5}Ti{sub 0.5})O{sub 3} systems, modified by low-melting LiF and 0.6NaCl–0.4LiF additives, have been prepared by solid-state synthesis. The effect of additives on the phase formation, structural parameters, and dielectric and ferroelectric properties of the ceramics has been studied. A decrease in the ceramic sintering temperature is found. A slight increase in the unit-cell volume upon modification of the ceramics under study by lithium fluoride and 0.6NaCl–0.4LiF additive is revealed. First-order ferroelectric phase transitions near 700–800 K have been observed. The prospects for improving the piezoelectric properties of modified ceramic samples are proved.

36 MATERIALS SCIENCE↗
NASA NTRS1991

The shock wave equation of state of brucite Mg(OH)2

New shock equation of state (EOS) data on magnesium hydroxide between 12 and 60 GPa is presented. It is found that the brucite EOS data between 12 and 97 GPa can be fit with a single linear U(s) - u(p) relationship: U(s) = 4.76(0.11) + 1.35(0.05)u(p). The third order Birch-Murnaghan equation parameters are K(os) = 51 + or - 4 GPa and K(os)prime = 5.0 + or - 0.4. The first partial release states measured for brucite Mg(OH)2 are reported. Calculated phase boundaries using the EOS data are found to be consistent with the experimental data and indicate that brucite is unlikely to be stable under lower mantle conditions. At high pressure, bulk sound velocities calculated for MgO and Mg(OH)2 are very similar, indicating that the presence of hydrous assemblages in the lower mantle may not produce anomalous bulk seismic velocities. A comparison of densities in brucite and other high-pressure phases under mantle conditions shows that the water content of the lower mantle is between 0 and 3 wt pct.

Duffy, Thomas S.↗
DOE OSTI2011

(H3O)Fe(SO4)2 Formed by Dehydrating Rhomboclase and its Potential Existence on Mars

Rhomboclase, (H{sub 5}O{sub 2})Fe(SO{sub 4}){sub 2}-2H{sub 2}O, transforms to a solid crystalline phase, (H{sub 3}O)Fe(SO{sub 4}){sub 2}, upon dehydration. The structure of (H{sub 3}O)Fe(SO{sub 4}){sub 2} is found to be the same as a recently reported structure determined from single-crystal diffraction by Peterson et al. (2009), who synthesized the same compound using a hydrothermal method. The phase boundary between rhomboclase and (H{sub 3}O)Fe(SO{sub 4}){sub 2} as a function of temperature (T) and relative humidity (RH) was determined by environment-controlled in situ x-ray diffraction (XRD) method. The stability of (H{sub 3}O)Fe(SO{sub 4}){sub 2} against rhomboclase was further evaluated under a simulated martian condition (constant 50% RH, - 20 C, 6 mbar CO{sub 2}). Both phases remained after 14 days with no observable transition. This result suggests that hydrate ferric sulfate minerals might not respond to diurnal RH fluctuation under the extremely slowed kinetics expected on the martian service.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

In situ monitoring of microstructure evolution during thermal processing of uranium-zirconium alloys using laser-generated ultrasound

In this study, laser-generated ultrasound was used to monitor microstructure evolution during thermal processing of as-cast, polycrystalline binary uranium-zirconium metallic fuel alloys with compositions of U-20wt.%Zr (U-20Zr), U-50wt.%Zr (U-50Zr) and U-80wt.%Zr (U-80Zr). Ultrasonic waveforms were recorded during heating and cooling the samples from room temperature to >973 K and back. A phase transition temperature for all three compositions was estimated from the temperature at which an abrupt and rapid reduction in ultrasonic velocities was observed. Microstructural features on the length scale of tens of micrometers were inferred from the observation of scattering of ultrasonic waves by elastic heterogeneities above ~823 K in U-20Zr, while a hysteresis in the ultrasonic velocities of U-80Zr upon cooling was attributed to a partial retention of the high temperature phase following thermal annealing. The U-50Zr alloy exhibited a reversible viscoelastic response above 933 K, as evidenced by the observation of high frequency attenuation of the shear component of the waveforms at high temperature. Ultrasonic measurements were supplemented by in situ transmission electron microscopy (TEM). The TEM images revealed that the δ-U-Zr matrix in the three compositions underwent a spinodal decomposition above ~823 K into nanoscale regions. The ultrasonic measurements revealed larger, micron-scale structure evolution in the U-20Zr alloy at the same temperature. This large-scale structure is associated with heterogeneous regions having different Zr content. Our findings show the potential heating rate dependence of microstructural evolution in U-Zr alloys and highlight differences in the thermomechanical response and associated length scales during thermal annealing between single- and dual-phase compositions. These results demonstrate the utility of laser ultrasonics to rapidly and efficiently scan phase boundaries and monitor micrometer-scale structure evolution in metallic fuel alloys.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

A machine learning study on spinodal clumping in heavy ion collisions

Possible observables of baryon number clustering due to the instabilities occurring at a first order QCD phase transition are discussed. The dynamical formation of baryon clusters at a QCD phase transition can be described by numerical fluid dynamics, augmented with a gradient term and an equation of state with a mechanically unstable region. It is shown that the dynamical description of this phase transition, in nuclear collisions, will lead to the formation of dense baryon clusters at the phase boundary. State-of-the-art machine learning methods find that the coordinate space clumping leaves characteristic imprints on the spatial net density distribution in almost every event. On the other hand the momentum distributions do not show any clear event-by-event features. Lastly, it is shown that the 'third order' cumulant, the skewness, shows a peak at the beam energy where the system, created in the heavy ion collision, reaches the deconfinement phase transition.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Tuning magnetic antiskyrmion stability in tetragonal inverse Heusler alloys

The identification of materials supporting complex, tunable magnetic order at ambient temperatures is foundational to the development of new magnetic device architectures. In this work, we report the design of Mn 2 XY tetragonal inverse Heusler alloys that are capable of hosting magnetic antiskyrmions whose stability is sensitive to elastic strain. Here We first construct a universal magnetic Hamiltonian capturing the short- and long-range magnetic order which can be expected in these materials. This model reveals critical combinations of magnetic interactions that are necessary to approach a magnetic phase boundary, where the magnetic structure is highly susceptible to small perturbations such as elastic strain. We then computationally search for quaternary Mn 2 (X 1 , X 2 ) Y alloys where these critical interactions may be realized and which are likely to be synthesizable in the inverse Heusler structure. We identify the Mn 2 Pt 1–z X z Ga family of materials with X = Au, Ir, Ni as an ideal system for accessing all possible magnetic phases, with several critical compositions where magnetic phase transitions may be actuated mechanically.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Reconstruction and uncertainty quantification of lattice Hamiltonian model parameters from observations of microscopic degrees of freedom

The emergence of scanning probe and electron beam imaging techniques has allowed quantitative studies of atomic structure and minute details of electronic and vibrational structure on the level of individual atomic units. These microscopic descriptors, in turn, can be associated with local symmetry breaking phenomena, representing the stochastic manifestation of the underpinning generative physical model. In this work, we explore the reconstruction of exchange integrals in the Hamiltonian for a lattice model with two competing interactions from observations of microscopic degrees of freedom and establish the uncertainties and reliability of such analysis in a broad parameter-temperature space. In contrast to other approaches, we specifically specify a loss function inherent to thermodynamic systems and utilize it to estimate uncertainty in simulated realizations of different models. As an ancillary task, we develop a machine learning approach based on histogram clustering to predict phase diagrams efficiently using a reduced descriptor space. We further demonstrate that reconstruction is possible well above the phase transition and in the regions of parameter space when the macroscopic ground state of the system is poorly defined due to frustrated interactions. This suggests that this approach can be applied to the traditionally complex problems of condensed matter physics such as ferroelectric relaxors and morphotropic phase boundary systems, spin and cluster glasses, and quantum systems once the local descriptors linked to the relevant physical behaviors are known.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Dynamical cluster approximation study of electron localization in the extended Hubbard model

We perform a detailed study of the phase transitions and mechanisms of electron localization in the extended Hubbard model using the dynamical cluster approximation on a 2×2 cluster. We explore the interplay of charge order and Mott physics. We find that a nearest-neighbor Coulomb interaction V causes “screening” effects close to the Mott phase transition, pushing the phase boundary to larger values of U. We also demonstrate the different effects of V on correlations in metallic and insulating regimes, and document the different correlation aspects of charge order and Mott states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Probing specific ion effects at air-aqueous dibutyl phosphate interfaces using vibrational sum frequency generation spectroscopy

Molecular properties at air–liquid and liquid–liquid interface hold the key to many processes involving molecular transport across phase boundaries from aerosol formation to carbon cycling and material separation using solvent extraction techniques. Using dibutyl phosphate (DBP) as a representative for partially aqueous soluble surfactants, the specific ion effect (SIE) of the Hofmeister series cations Cs + , Na + , Li + , and Mg 2+ on the partition and interaction between surfactant molecules and water molecules in the air–aqueous interface are investigated using vibrational sum frequency generation spectroscopy and surface tension measurements. In the presence of 1 mM and 1M bulk aqueous phase ionic strength salt concentrations, fundamental qualitative relationships are observed for the salting out of DBP relative to bulk aqueous phase nitrate salt concentrations and the specific cations species. At 1 mM ionic strength, the interfacial charge and hence the interfacial potential modulates the electrostatic interactions; in particular, the counter cations partially screen the negatively charged interface induced by the DBP in a direct Hofmeister order. At 1M ionic strength, the electric field at the interface or interfacial potential is effectively neutralized, and the counter cations promote the partitioning of DBP to the interface depending on their specific interaction with the DBP head group and metal ion hydration properties. The present results lay a foundation to study SIEs of heavier metals on hydrophobic-aqueous DBP interfaces.

Louie, Christina [Washington State University, Pul↗
DOE OSTI2023

Achieving giant electrostrain of above 1% in (Bi,Na)TiO 3 -based lead-free piezoelectrics via introducing oxygen-defect composition

Piezoelectric ceramics have been extensively used in actuators, where the magnitude of electrostrain is key indicator for large-stroke actuation applications. Here, we propose an innovative strategy based on defect chemistry to form a defect-engineered morphotropic phase boundary and achieve a giant strain of 1.12% in lead-free Bi 0.5 Na 0.5 TiO 3 (BNT)–based ceramics. The incorporation of the hypothetical perovskite BaAlO 2.5 with nominal oxygen defect into BNT will form strongly polarized directional defect dipoles, leading to a strong pinning effect after aging. The large asymmetrical strain is mainly attributed to two factors: The defect dipoles along crystallographic [001] direction destroy the long-range ordering of the ferroelectric and activate a reversible phase transition while promoting polarization rotation when the dipoles are aligned along the applied electric field. Our results not only demonstrate the potential application of BNT-based materials in low-frequency, large-stroke actuators but also provide a general methodology to achieve large strain.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Doping Metallic Grain Boundaries to Control Atomic Structure and Damage Tolerance (Final Report)

The interfaces between crystals, known as grain boundaries, often act as sites for crack and void nucleation during plastic deformation of metallic materials. While it is known that interfacial character and structural state can greatly influence this damage nucleation process, the current level of control over such details is extremely limited. The objective of this project was to obtain a fundamental understanding of how metallic grain boundary structure can be controlled through intelligent doping, with the idea of inducing planned grain boundary phases or complexions. The effect of complexion structure on dislocation accommodation mechanisms was studied, to improve the field’s understanding of damage nucleation at interfaces. While mechanical damage was the primary focus, the project showed that amorphous complexions can also improve a material’s resistance to radiation damage, providing a single materials design concept that can address multiple important technological areas. This research used a combination of computational, experimental, and characterization techniques to isolate and understand the importance of nanoscale grain boundary structure and interfacial chemistry. The fundamental insights provided by this project enable the creation of advanced engineering metals with improved damage tolerance.

36 MATERIALS SCIENCE↗