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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Luminescent properties of solid solutions in the PbF{sub 2}–Euf{sub 3} system and lead fluoroborate glass ceramics doped with Eu{sup 3+} ions

Lead fluoroborate glasses doped with Eu{sup 3+} are synthesized, studied, and used to produce glassceramics by heat treatment. The structure of glass-ceramics is determined by X-ray diffraction. The optical, mechanical, and luminescent properties of the glass-ceramics are studied. The structure and spectral-luminescent properties of solid solutions in the PbF{sub 2}–EuF{sub 3} system obtained by both solid-phase reaction and coprecipitation from solutions are investigated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Thermoelectric properties of Bi{sub 2}Te{sub 2.4}Se{sub 0.6} solid solutions of different particle-size composition

The thermoelectric properties of n-type Bi{sub 2}Te{sub 2.4}Se{sub 0.6} solid solution prepared by the vacuum hot pressing of powder mixtures with different particle sizes are investigated. The powders were prepared by the mechanical grinding of ingots and melt spinning. The microstructure and fracture pattern of a sample cleavage surface are analyzed using scanning electron microscopy and optical microscopy. The thermoelectric characteristics (the Seebeck coefficient, electrical conductivity, and thermal conductivity) are measured at room temperature and in the temperature range of 100–700 K.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Preferential diffusion in concentrated solid solution alloys: NiFe, NiCo and NiCoCr

In single-phase concentrated solid-solution alloys (CSAs), including high entropy alloys (HEAs), remarkable mechanical properties are exhibited, as well as extraordinary corrosion and radiation resistance compared to pure metals and dilute alloys. But, the mechanisms responsible for these properties are unknown in many cases. In this work, we employ ab initio molecular dynamics based on density functional theory to study the diffusion of interstitial atoms in Ni and Ni-based face-centered cubic CSAs including NiFe, NiCo and NiCoCr. We model the defect trajectories over >100 ps and estimate tracer diffusion coefficients, correlation factors and activation energies. Furthermore, we found that the diffusion mass transport in CSAs is not only slower than that in pure components, i.e. sluggish diffusion, but also chemically non-homogeneous. The results obtained here can be used in understanding and predicting the atomic segregation and phase separation in CSAs under irradiation conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Accelerated kinetic Monte Carlo: A case study; vacancy and dumbbell interstitial diffusion traps in concentrated solid solution alloys

Vacancy and self-interstitial atomic diffusion coefficients in concentrated solid solution alloys can have a non-monotonic concentration dependence. Here, the kinetics of monovacancies and $\langle$100$\rangle$ dumbbell interstitials in Ni–Fe alloys are assessed using lattice kinetic Monte Carlo (kMC). The non-monotonicity is associated with superbasins, which impels using accelerated kMC methods. Detailed implementation prescriptions for first passage time analysis kMC (FPTA-kMC), mean rate method kMC (MRM-kMC), and accelerated superbasin kMC (AS-kMC) are given. The accelerated methods are benchmarked in the context of diffusion coefficient calculations. The benchmarks indicate that MRM-kMC underestimates diffusion coefficients, while AS-kMC overestimates them. In this application, MRM-kMC and AS-kMC are computationally more efficient than the more accurate FPTA-kMC. Our calculations indicate that composition dependence of migration energies is at the origin of the vacancy’s non-monotonic behavior. In contrast, the difference between formation energies of Ni–Ni, Ni–Fe, and Fe–Fe dumbbell interstitials is at the origin of their non-monotonic diffusion behavior. Additionally, the migration barrier crossover composition—based on the situation where Ni or Fe atom jumps have lower energy barrier than the other one—is introduced. KMC simulations indicate that the interplay between composition dependent crossover of migration energy and geometrical site percolation explains the non-monotonic concentration-dependence of atomic diffusion coefficients.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of surface steps on chemical ordering in the subsurface of Cu(Au) solid solutions

Atomic steps are typically assumed to only influence surface phenomena of solids. In contrast, in this paper we show, using in-situ atomic-resolution electron microscopy observations and atomistic modeling, the pronounced effect from surface stepsin inducing compositional and structural evolution in the subsurface of a Cu(Au) solid solution. We find that Au surface segregation results in a stacked sequence of Cu-Au ordered phases in the subsurface. The presence of a monatomic step at the surface induces the formation of an anti-phase boundary that extends from the surface step to deeper layers by maintaining the same composition profile associated with each terrace. The bunching of surface steps induces chemical disordering of the Cu-Au ordered phases in the subsurface region of the bunched steps. These results demonstrate the instant propagation of surface dynamics of atomic steps into the subsurface region and can find broader applicability in utilizing surface defects to tune the composition and structure in the subsurface of alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Two-Dimensional Nb-Based M 4 C 3 Solid Solutions (MXenes)

Two new two-dimensional Nb 4 C 3 -based solid solutions (MXenes), (Nb 0.8 ,Ti 0.2 ) 4 C 3 T x and (Nb 0.8 ,Zr 0.2 ) 4 C 3 T x (where T is a surface termination) were synthesizedas confirmed by X-ray diffractionfrom their corresponding MAX phase precursors (Nb 0.8 ,Ti 0.2 ) 4 AlC 3 and (Nb 0.8 ,Zr 0.2 ) 4 AlC 3 . In our report we discuss Zr-containing MXene. We also studied intercalation of Li ions into these two compositions, and Nb 4 C 3 T x in order to determine the potential of those materials for energy storage applications. Lithiation and delithiation peaks at 2.26 and 2.35 V, respectively, appeared in the case of Nb 4 C 3 T x , but were not present in Nb 2 CT x . After 20 cycles at a rate of C/4, the specific capacities of (Nb 0.8 ,Ti 0.2 ) 4 C 3 T x and (Nb 0.8 ,Ti 0.2 ) 4 C 3 T x were 158 and 132 mAh/g, respectively, both slightly lower than the capacity of Nb 4 C 3 T x .

36 MATERIALS SCIENCE↗
NASA NTRS2003

Crystalline Li(sub 3)PO(sub 4)/SiO(sub 4) solid solutions as an electrolyte for film batteries using sputtered cathode layers

Crystalline solid solutions of 1:1 Li3PO4/SiO4 were synthesized and tested electrochemically using thin film, physical vapor deposited electrodes. After cathode deposition, the electrolyte/cathode structures were annealed at 700 degrees Celsius for 2 hours, a process that resulted in cathode crystallization without encouraging deleterious interfacial reactions. Results indicate that the electrolyte functioned well in this configuration.

film battery↗
DOE OSTI2019

Effects of 3d electron configurations on helium bubble formation and void swelling in concentrated solid-solution alloys

Currently, elemental specific chemical complexity is known to play a vital role in microstructure development in single-phase concentrated solid-solution alloys (SP-CSAs), including both He bubble formation and irradiation-induced void swelling. While cavity formation and evolution under ion irradiation at elevated temperature are complex nonequilibrium processes, chemical effects are revealed at the level of electrons and atoms herein in a simplified picture, using Ni and a special set of Ni-based SP-CSAs composed of 3d transition metals as model alloys. Based on Ni and the model alloys with minimized variables (e.g., atomic mass, size, and lattice structure), we report on the effects of chemically-biased energy dissipation, defect energetics, sluggish diffusion, and atomic transport on cavity formation and evolution under both self-ion Ni irradiation and He implantation. The observed difference in microstructure evolution is attributed to the effects of d electron interactions in their integrated ability to dissipate radiation energy. The exhibited impact of alloying 3d transition metals with larger differences in the outermost electron counts suggests a simple design strategy for tuning defect properties to improve radiation tolerance in structural alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Physical Properties of Solid Solutions In{sub x}Al{sub 1–x}N

The phase diagrams and the results of studies of the GaN, AlN and InN ternary solid solutions grown using the magnetron sputtering, molecular beam epitaxy, and metalorganic vapour-phase epitaxy technologies and intended for the production of ultrahigh-frequency InAlN/GaN HEMT transistors are analyzed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Optimisation of cavity parameters for lasers based on AlGaInAsP/InP solid solutions (λ = 1470 nm)

We have studied the effect of laser cavity parameters on the light–current characteristics of lasers based on the AlGaInAs/GaInAsP/InP solid solution system that emit in the spectral range 1400 – 1600 nm. It has been shown that optimisation of cavity parameters (chip length and front facet reflectivity) allows one to improve heat removal from the laser, without changing other laser characteristics. An increase in the maximum output optical power of the laser by 0.5 W has been demonstrated due to cavity design optimisation. (lasers)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Thermoelastic properties of grossular–andradite solid solution at high pressures and temperatures

The pressure–volume–temperature (P–V–T) equation of state (EoS) of synthetic grossular (Grs)–andradite (And) solid-solution garnet sample have been measured at high temperature up to 900 K and high pressures up to 22.75 GPa for Grs50And50, by using in situ angle-dispersive X-ray diffraction and diamond anvil cell. Analysis of room-temperature P–V data to a third-order Birch–Murnaghan (BM) EoS yields: V0 = 1706.8 ± 0.2 Å3, K0 = 164 ± 2 GPa and K'0 = 4.7 ± 0.5. Fitting of our P–V–T data by means of the high-temperature third-order BM EoS gives the thermoelastic parameters: V0 = 1706.9 ± 0.2 Å3, K0 = 164 ± 2 GPa, K'0 = 4.7 ± 0.2, (∂K/∂T)P = -0.018 ± 0.002 GPa K-1, and α0 = (2.94 ± 0.07) × 10-5 K-1. The results also confirm that grossular content increases the bulk modulus of the Grs-And join following a nearly ideal mixing model. The relation between bulk modulus and Grs mole fraction (XGrs) in this garnet join is derived to be K0 (GPa) = (163.7 ± 0.7) + (0.14 ± 0.02) XGrs (R2 = 0.985). Present results are also compared to previously studies determined the thermoelastic properties of Grs-And garnets.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Temperature dependence of the carrier lifetime in Cd{sub x}Hg{sub 1−x}Te narrow-gap solid solutions with consideration for Auger processes

The temperature dependence of the carrier lifetime in Cd{sub x}Hg{sub 1−x}Te narrow-gap solid solutions in the temperature range 5 K < T < 300 K is analyzed within the scope of a microscopic model. Main attention is given to an analysis of the Auger recombination mechanism governing the carrier lifetime at high temperatures. The Auger-recombination rates are calculated with consideration for specific features of the band structure of the narrow-gap semiconductor in microscopic theory. It is shown that strict account of the non-parabolicity of the electronic structure in terms of Kane’s model leads to a substantially different temperature dependence of the Auger-recombination rates, compared with the approach in which nonparabolicity is disregarded.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Electric field induced cubic to monoclinic phase transition in multiferroic 0.65Bi(Ni{sub 1/2}Ti{sub 1/2})O{sub 3}-0.35PbTiO{sub 3} solid solution

The results of x-ray diffraction studies on 0.65Bi(Ni{sub 1/2}Ti{sub 1/2})O{sub 3}-0.35PbTiO{sub 3} solid solution poled at various electric fields are presented. After poling, significant value of planar electromechanical coupling coefficient (k{sub P}) is observed for this composition having cubic structure in unpoled state. The cubic structure of 0.65Bi(Ni{sub 1/2}Ti{sub 1/2})O{sub 3}-0.35PbTiO{sub 3} transforms to monoclinic structure with space group Pm for the poling field ≥5 kV/cm. Large c-axis microscopic lattice strain (1.6%) is achieved at 30 kV/cm poling field. The variation of the c-axis strain and unit cell volume with poling field shows a drastic jump similar to that observed for strain versus electric field curve in (1 − x)Pb(Mg{sub 1/3}Nb{sub 2/3}) O{sub 3}-xPbTiO{sub 3} and (1 − x)Pb(Zn{sub 1/3}Nb{sub 2/3})O{sub 3}-xPbTiO{sub 3}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Lattice thermal conductivity of nanograined half-Heusler solid solutions

We report a phenomenological model of atomic weight, lattice constant, temperature, and grain size to calculate the high-temperature lattice thermal conductivity of nanograined solid solutions. The theoretical treatment developed here is reasonably consistent with the experimental results of n-type MNiSn and p-type MCoSb alloys, where M is the combination of Hf, Zr, and Ti. For disordered half-Heusler alloys with moderated grain sizes, we predict that the reduction in lattice thermal conductivity due to grain boundary scattering is independent of the scattering parameter, which characterizes the phonon scattering cross section of point defects. In addition, the lattice thermal conductivity falls off with temperature as T{sup –1∕2} around the Debye temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Enhanced photocatalytic hydrogen evolution efficiency using hollow microspheres of (CuIn) x Zn 2(1-x) S 2 solid solutions

Hollow spheres of multicomponent (CuIn) x Zn 2(1-x) S 2 solid solutions have been rapidly synthesized by a salt-assisted aerosol decomposition method. (CuIn) 0.2 Zn 1.6 S 2 hollow spheres with a band gap of 2.53 eV exhibited an excellent and stable photocatalytic activity of 360 μmol h-1 (50 mg photocatalysts) for hydrogen evolution from aqueous solutions containing sacrificial reagents (SO 3 2- and S 2- ) under visible light (λ ≥ 420 nm) due to the well-crystallized microspheres and mesoporous structures. H2 evolution rate of the (CuIn) 0.2 Zn 1.6 S 2 hollow spheres reached as high as 57 μmol h -1 (50 mg photocatalysts) even without Ru loading.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Solidification and crystal growth of solid solution semiconducting alloys

Problems associated with the solidification and crytal growth of solid-solution semiconducting alloy crystals in a terrestrial environment are described. A detailed description is given of the results for the growth of mercury cadmium telluride (HgCdTe) alloy crystals by directional solidification, because of their considerable technological importance. A series of HgCdTe alloy crystals are grown from pseudobinary melts by a vertical Bridgman method using a wide range of growth rates and thermal conditions. Precision measurements are performed to establish compositional profiles for the crystals. The compositional variations are related to compositional variations in the melts that can result from two-dimensional diffusion or density gradient driven flow effects ahead of the growth interface. These effects are discussed in terms of the alloy phase equilibrium properties, the recent high temperature thermophysical data for the alloys and the highly unusual heat transfer characteristics of the alloy/ampule/furnace system that may readily lead to double diffusive convective flows in a gravitational environment.

Lehoczky, S. L.↗
DOE OSTI2017

Investigating Li 2 NiO 2 –Li 2 CuO 2 Solid Solutions as High-Capacity Cathode Materials for Li-Ion Batteries

Li 2 Ni 1–x Cu x O 2 solid solutions were prepared by a solid-state method to study the correlation between composition and electrochemical performance. Cu incorporation improved the phase purity of Li 2 Ni 1–x Cu x O 2 with orthorhombic Immm structure, resulting in enhanced capacity. However, the electrochemical profiles suggested Cu incorporation did not prevent irreversible phase transformation during the electrochemical process, instead, it likely influenced the phase transformation upon lithium removal. By combining ex situ X-ray diffraction (XRD), X-ray absorption spectroscopy (XAS), and differential electrochemical mass spectrometry (DEMS) measurements, this study elucidates the relevant phase transformation (e.g., crystal structure, local environment, and charge compensation) and participation of electrons from lattice oxygen during the first cycle in these complex oxides.

25 ENERGY STORAGE↗