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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Thermodynamic modeling of the U 3 O 8-x solid solution phase

It is important to accurately characterize the equilibrium behavior of U 3 O 8 during UO 2 nuclear fuel fabrication as the determination of the oxygen to uranium ratio in UO 2 powders and pellets is dependent on U 3 O 8 stoichiometry. Prior thermodynamic modeling efforts have treated U 3 O 8 as stoichiometric; however, it is experimentally known that the phase exhibits hypostoichiometric behavior at temperatures >850 K. The goal of this work was to model U 3 O 8 as a solid solution using the compound energy formalism and optimize the model to experimental data according to the CALPHAD methodology. Results of the U 3 O 8-x model assessment were visualized by recalculating the previously assessed U–O binary phase diagram replacing a stoichiometric representation of U 3 O 8 with a U 3 O 8-x solid solution model. Moreover, a recommendation is made to revise the U 3 O 8 to U conversion factor used in the ASTM C 1453 standard based on the literature and updated thermodynamic representation for U 3 O 8-x presented in this work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Change in the Thermodynamic Properties of a Si–Ge Solid Solution at a Decrease of the Nanocrystal Size

The equation of state and the thermodynamic properties of the substitutional solid solution Si{sub 0.5}‒Ge{sub 0.5} are calculated in the framework of the “ medium atom” model. The changes in the equation of state and the thermodynamic properties upon the transition from a macrocrystal to a nanocrystal of 222 atoms with the geometric Gibbs surface are calculated using the RP-model of nanocrystal. The calculations have been performed along isotherms T = 100, 300, and 1000 K in the pressure range –1< P < 7 GPa. The changes in the properties is studied at the isochoric and also isobaric (P = 0) decrease of the number of atoms in the nanocrystal. It is shown that, at the isobaric (P = 0) decrease in the size, the specific volume of the Si{sub 0.5}–Ge{sub 0.5} nanocrystal increases the more significantly, the higher the nanocrystal temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Investigation of the crystal and magnetic structures of BaFe{sub 12-x}Al{sub x}O{sub 19} solid solutions (x = 0.1‒1.2)

The structure of barium ferrite BaFe{sub 12-x}Al{sub x}O{sub 19} solid solutions (x = 0.1‒1.2) with iron partially replaced with diamagnetic aluminum ions has been studied by neutron diffraction. Experimental data have been collected at room temperature on a high-resolution diffractometer, which yielded precise information about the changes in the crystal and magnetic structures and data on the behavior of the sample microstructure. Barium hexaferrite retains a magnetoplumbite structure in the entire range of aluminum concentrations under study, and its magnetic structure is described within the Gorter model, with moments orientated along the hexagonal axis. The total magnetic moment per formula unit decreases while diamagnetic aluminum ions substitute for iron ions. Microstrains in crystallites increase with an increase in the diamagnetic ion concentration, which is related to the difference in the ionic radii of iron and aluminum ions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

In situ microstructural evolution in face-centered and body-centered cubic complex concentrated solid-solution alloys under heavy ion irradiation

This study characterizes the microstructural evolution of single-phase complex concentrated solid-solution alloy (CSA) compositions under heavy ion irradiation with the goal of evaluating mechanisms for CSA radiation tolerance in advanced fission systems. Three such alloys, Cr 18 Fe 27 Mn 27 Ni 28 , Cr 15 Fe 35 Mn 15 Ni 35 , and equimolar NbTaTiV, along with reference materials (pure Ni and E90 for the Cr-FeMnNi family and pure V for NbTaTiV) were irradiated at 50 K and 773 K with 1 MeV Kr ++ ions to various levels of displacements per atom (dpa) using in-situ transmission electron microscopy. Cryogenic irradiation resulted in small defect clusters and faulted dislocation loops as large as 12 nm in face-centered cubic (FCC) CSAs. With thermal diffusion suppressed at cryogenic temperatures, defect densities were lower in all CSAs than in their less compositionally complex reference materials indicating that point defect production is reduced during the displacement cascade stage. High temperature irradiation of the two FCC CSA resulted in the formation of interstitial dislocation loops which by 2 dpa grew to an average size of 27 nm in Cr 18 Fe 27 Mn 27 Ni 28 and 10 nm in Cr 15 Fe 35 Mn 15 Ni 35 . This difference in loop growth kinetics was attributed to the difference in Mn-content due to its effect on the nucleation rate by increasing vacancy mobility or reducing the stacking-fault energy.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effect of chemical disorder on the electronic stopping of solid solution alloys

The electronic stopping power of nickel-based equiatomic solid solutions alloys NiCr, NiFe and NiCo for protons and alpha projectiles is investigated in detail using real-time time-dependent density functional theory over a wide range of velocities. Recently developed numerical electronic structure methods are used to probe fundamental aspects of electron-ion coupling non-perturbatively and in a fully atomistic context, capturing the effect of the atomic scale disorder. The effects of particular electronic band structures and density of states reflect in the low velocity limit behavior. We compare our results for the alloys with those of a pure nickel target to understand how alloying affects the electronic stopping. We discover that NiCo and NiFe have similar stopping behavior as Ni while NiCr has an asymptotic stopping power that is more than a factor of two larger than its counterparts for velocities below 0.1 a.u.. Overall, we show that the low-velocity limit of electronic stopping power can be manipulated by controlling the broadening of the d-band through the chemical disorder. In this regime, the Bragg’s additive rule for the stopping of composite materials also fails for NiCr.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Correlation of Structure and Fast Ion Conductivity in the Solid Solution Series Li 1+2 x Zn 1– x PS 4

Solid electrolytes are the foundation of all-solid-state batteries (ASSB) and have the potential to provide improved safety and higher energy density than existing liquid battery systems. In the important search for new lithium ion conductors with fast ionic conductivity and good mechanical properties, thiophosphates are a particularly promising class of materials. The first experimental elucidation of new lithium ion conductors in the Li 1+2x Zn 1-x PS 4 (LZPS) solid solution whose existence had been predicted by theory is reported in this paper. Using neutron and synchrotron x-ray powder diffraction together with electrical impedance, and Raman studies, we resolve their crystalline nature and correlate this with ionic conductivity upon increasing the lithium/zinc ratio. We demonstrate that the materials exhibit high experimental ionic conductivities - up to 8 × 10 -4 S·cm -1 - and show the nature of likely pathways for lithium ion conduction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Thermoelectric properties of the Mg{sub 2}Ge{sub 0.3}Sn{sub 0.7} solid solution with p-type conductivity

The thermoelectric properties of the Mg{sub 2}Ge{sub 0.3}Sn{sub 0.7} solid solution doped with Ga and Li are studied. The samples with a hole concentration as high as 5 × 10{sup 20} cm{sup –3} are obtained. The temperature dependences of the thermopower, electrical conductivity, and thermal conductivity are measured in the range from room temperature to 800 K. A higher mobility of free charge carriers is observed in the samples doped with lithium than in the samples doped with gallium. The largest thermoelectric figure of merit in the samples under study amounts to 0.42 at 700 K.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Crystal structure of the solid solution NH{sub 4}Al{sub 0.62}Cr{sub 0.38}(SO{sub 4}){sub 2} · 12H{sub 2}O

The solid solution NH{sub 4}Al{sub 0.62}Cr{sub 0.38}(SO{sub 4}){sub 2} · 12H{sub 2}O was studied by X-ray diffraction. The crystal structure was determined in a series of the maximal subgroups Pa3̄ > R3̄ > P1̄ > P1. Reflections forbidden in sp. gr. Pa3̄ are indicative of symmetry lower than cubic. In the centrosymmetric models under consideration, all sulfate groups are oppositely oriented with respect to each other. In non-centrosymmetric sp. gr. P1, four of the eight sulfate groups have the same orientation, whereas the other four groups are oriented in an opposite direction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Stacking fault energies of face-centered cubic concentrated solid solution alloys

We report the stacking fault energy (SFE) for a series of face-centered cubic (fcc) equiatomic concentrated solid solution alloys (CSAs) derived as subsystems from the NiCoFeCrMn and NiCoFeCrPd high entropy alloys based on ab initio calculations. At low temperatures, these CSAs display very low even negative SFEs, indicating that hexagonal close-pack ( hcp ) is more energy favorable than fcc structure. The temperature dependence of SFE for some CSAs is studied. With increasing temperature, a hcp -to- fcc transition is revealed for those CSAs with negative SFEs, which can be attributed to the role of intrinsic vibrational entropy. The analysis of the vibrational modes suggests that the vibrational entropy arises from the high frequency states in the hcp structure that originate from local vibrational mode. Furthermore, our results underscore the importance of vibrational entropy in determining the temperature dependence of SFE for CSAs.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Evolution of ion damage at 773K in Ni- containing concentrated solid-solution alloys

Quantitative analysis of the impact of the compositional complexity in a series of Ni-containing concentrated solid-solution alloys, Ni, NiCo, NiFe, NiCoCr, NiCoFeCr, NiCoFeCrMn and NiCoFeCrPd, on the evolution of defects produced by 1 MeV Kr ion irradiation at 773 K is reported in this paper. The dynamics of the evolution of the damage structure during irradiation to a dose of 2 displacements per atom were observed directly by performing the ion irradiations in electron transparent foils in a transmission electron microscope coupled to an ion accelerator. The defect evolution was assessed through measurement of the defect density, defect size and fraction of perfect and Frank loops. These three parameters were dependent on the alloying element as well as the number of elements. The population of loops was sensitive to the ion dose and alloy composition as faulted Frank loops were observed to unfault to perfect loops with increasing ion dose. Finally, these dependences are explained in terms of the influence of each element on the lifetime of the displacement cascade as well as on defect formation and migration energies.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Fluorine substituted (Mn,Ir)O 2 :F high performance solid solution oxygen evolution reaction electro-catalysts for PEM water electrolysis

Identification and development of high performance with reduced overpotential (i.e. reduced operating electricity cost) oxygen evolution reaction (OER) electrocatalysts for proton exchange membrane (PEM) based water electrolysis with ultra-low noble metal content (i.e. reduced materials cost) is of significant interest for economic hydrogen production, thus increasing the commercialization potential of PEM water electrolysis. Accordingly, a novel electrocatalyst should exhibit low overpotential, excellent electrochemical activity and durability superior to state of the art noble metal based electro-catalysts (e.g. Pt, IrO 2 , RuO 2 ). Here in this paper, for the very first time to the best of our knowledge, exploiting first-principles theoretical calculations of the total energies and electronic structures, we have identified a reduced noble metal content fluorine doped solid solution of MnO 2 and IrO 2 , denoted as (Mn 1-x Ir x )O 2 :F (x = 0.2, 0.3, 0.4), OER electrocatalyst system exhibiting lower overpotential and higher current density than the state of the art IrO 2 and other previously reported systems for PEM water electrolysis. The doped solid solution displays an excellent electrochemical performance with a lowest reported onset potential to date of ~1.35 V (vs. RHE), ~80 mV lower than that of IrO 2 (~1.43 V vs. RHE) and ~15 fold (x = 0.3 and 0.4) higher electrochemical activity compared to pure IrO 2 . In addition, the system displays excellent long term electrochemical durability, similar to that of IrO 2 in harsh acidic OER operating conditions. Our study therefore demonstrates remarkable, ~60–80% reduction in noble metal content along with lower overpotential and excellent electrochemical performance clearly demonstrating the potential of the (Mn 1-x Ir x )O 2 :F system as an OER electro-catalyst for PEM water electrolysis.

08 HYDROGEN↗
DOE OSTI2020

Realizing Complete Solid-Solution Reaction in High Sodium Content P2-Type Cathode for High-Performance Sodium-Ion Batteries

P2-type layered oxides suffer from an ordered Na + /vacancy arrangement and P2→O2/OP4 phase transitions, leading them to exhibit multiple voltage plateaus upon Na + extraction/insertion. The deficient sodium in the P2-type cathode easily induces the bad structural stability at deep desodiation states and limited reversible capacity during Na + de/insertion. These drawbacks cause poor rate capability and fast capacity decay in most P2-type layered oxides. In this work, to address these challenges, a novel high sodium content (0.85) and plateau-free P2-type cathode-Na 0.85 Li 0.12 Ni 0.22 Mn 0.66 O 2 (P2-NLNMO) was developed. The complete solid-solution reaction over a wide voltage range ensures both fast Na + mobility (10 -11 to 10 -10 cm 2 s -1 ) and small volume variation (1.7%). Furthermore, the high sodium content P2-NLNMO exhibits a higher reversible capacity of 123.4 mAhg -1 , superior rate capability of 79.3 mAhg -1 at 20 C, and 85.4% capacity retention after 500 cycles at 5 C. The sufficient Na and complete solid-solution reaction are critical to realizing high-performance P2-type cathodes for sodium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2017

Crystal Chemistry and Electrochemistry of Li x Mn 1.5 Ni 0.5 O 4 Solid Solution Cathode Materials

For ordered high-voltage spinel LiMn 1.5 Ni 0.5 O 4 (LMNO) with the P4 3 2 1 symmetry, the two consecutive two-phase transformations at ~4.7 V (vs Li + /Li), involving three cubic phases of LMNO, Li 0.5 Mn 1.5 Ni 0.5 O 4 (L 0.5 MNO), and Mn 1.5 Ni 0.5 O 4 (MNO), have been well-established. Such a mechanism is traditionally associated with poor kinetics due to the slow movement of the phase boundaries and the large mechanical strain resulting from the volume changes among the phases, yet ordered LMNO has been shown to have excellent rate capability. In this paper, we show the ability of the phases to dissolve into each other and determine their solubility limit. We characterized the properties of the formed solid solutions and investigated the role of non-equilibrium single-phase redox processes during the charge and discharge of LMNO. Finally, by using an array of advanced analytical techniques, such as soft and hard X-ray spectroscopy, transmission X-ray microscopy, and neutron/X-ray diffraction, as well as bond valence sum analysis, the present study examines the metastable nature of solid-solution phases and provides new insights in enabling cathode materials that are thermodynamically unstable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Thermoelectric Properties of Bi{sub 2 –x}Lu{sub x}Te{sub 2.7}Se{sub 0.3} Solid Solutions

The thermoelectric properties of compounds based on Bi{sub 2 –x}Lu{sub x}Te{sub 2.7}Se{sub 0.3} solid solutions with x = 0, 0.05, 0.1, and 0.2 are studied. The samples for investigations are prepared by chemical-solution deposition (to synthesize the initial powders) and spark plasma sintering (to obtain bulk samples). The patterns of changes in the electrical resistivity, Seebeck coefficient, and total thermal conductivity of the samples are determined as a function of the lutetium content. It is established that the optimal combination of these thermoelectric characteristics is attained for the composition with x = 0.05, which demonstrates the highest thermoelectric figure of merit (ZT ≈ 0.9 in the temperature range of 400–480 K) among all the studied compositions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1976

Computer simulation of concentrated solid solution strengthening

The interaction forces between a straight edge dislocation moving through a three-dimensional block containing a random array of solute atoms were determined. The yield stress at 0 K was obtained by determining the average maximum solute-dislocation interaction force that is encountered by edge dislocation, and an expression relating the yield stress to the length of the dislocation and the solute concentration is provided. The magnitude of the solid solution strengthening due to solute atoms can be determined directly from the numerical results, provided the dislocation line length that moves as a unit is specified.

Kuo, C. T. K.↗
DOE OSTI2019

Materials Based on Solid Solutions of Bismuth and Antimony Tellurides Formed by Rapid Melt Crystallization Methods

p-type Bi 0.5 Sb 1.5 Te 3 solid solutions prepared by hot pressing and the extrusion of powders prepared by rapid melt crystallization methods such as melt spinning and melt crystallization in a liquid are investigated. The morphology of the powders, the sample cleavage surface, and their microstructure are investigated using optical microscopy, scanning electron microscopy, and scanning tunneling microscopy. The mechanical properties of the samples are investigated by room-temperature compression tests. The Seebeck coefficient, electrical conductivity, and thermal conductivity of the materials are measured in the temperature range of 100–600 K. The highest limiting compressive strength σ B = 145 MPa at 300 K and maximal thermoelectric efficiency (ZT) max = 1.34 at 370 K are found for materials extruded from granules prepared by melt crystallization in water and ground in a ball mill.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Impact of alloy composition on one-dimensional glide of small dislocation loops in concentrated solid solution alloys

One-dimensional glide of loops during ion irradiation at 773 K in a series of Ni-containing concentrated solid solution alloys has been observed directly during experiments conducted inside a transmission electron microscope. It was found that the frequency of the oscillatory motion of the loop, the loop glide velocity as well as the loop jump distance were dependent on the composition of the alloy and the size of the loop. Loop glide was most common for small loops and occurred more frequently in the less complex alloys, being highest in Ni, then NiCo, NiFe and NiCoFeCr. As a result, no measurable loop glide occurred in the NiCoCr, NiCoFeCrMn and NiCoFeCrPd alloys.

36 MATERIALS SCIENCE↗