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

Chemically-biased diffusion and segregation impede void growth in irradiated Ni-Fe alloys

Recent irradiations of Ni-Fe concentrated solid solution alloys have demonstrated significant improvement of radiation performance. This improvement is attributed to redistribution of the alloying elements near sinks of point defects (voids, dislocations) due to chemically-biased atomic diffusion, where vacancies have preference to migrate via Fe atoms and interstitials via Ni atoms. In Ni-Fe, all sinks are enriched by Ni atoms, which strongly affects further interactions of radiation-produced mobile defects with voids and dislocations, hence void growth and dislocation climb. Ni-decorated sinks interact stronger with interstitial atoms than vacancies, which enhances dislocation loops growth. At the same time, Ni segregation creates Fe-enriched “channels” for vacancy migration out of the damage region to agglomerate in the outer regions, inaccessible to interstitial atoms. Furthermore, strong effect of chemically-biased diffusion is supported by transmission electron microscope characterization and calls for special attention in designing alloys with desired properties through tuning defect mobilities.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Revisiting the effects of molybdenum and tungsten alloying on corrosion behavior of nickel-chromium alloys in aqueous corrosion

Minor alloying additions such as molybdenum (Mo) have major effects on the localized corrosion resistance of corrosion resistant alloys containing chromium. However, progress in alloy development is mostly based upon empirical observations, where any mechanistic insights are largely relegated to the latter stages of localized corrosion (i.e., stabilization and propagation) that are more readily accessible experimentally. For instance, it is well understood that Mo and tungsten (W) affect repassivation of local active, as well as widespread transpassive, corrosion sites and Mo surface enrichment during corrosion is well-documented. In this paper, a comprehensive examination of the functions and mechanism by which selected Mo and W operate to improve the passivity and resistance to breakdown during the initial stages of localized corrosion of the most common Ni-based solid solution alloys is presented. Furthermore, it is shown that Mo and W exert considerable influence on many stages of corrosion, including both passivation and film breakdown, re-enforcing old and introducing more recent ideas in this comprehensive review of the current state of corrosion research on Ni-Cr-(Mo + W) alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of particle size on thermodynamics and lithium ion transport in electrodes made of Ti 2 Nb 2 O 9 microparticles or nanoparticles

This study compares the charging mechanisms, thermodynamics, lithium ion transport, and operando isothermal calorimetry in lithium-ion battery electrodes made of Ti 2 Nb 2 O 9 microparticles or nanoparticles synthesized by solid-state or sol-gel methods, respectively. First, electrochemical testing showed that electrodes made of Ti 2 Nb 2 O 9 nanoparticles exhibited larger specific capacity, smaller polarization, and better capacity retention at large currents than those made of Ti 2 Nb 2 O 9 microparticles. Furthermore, potentiometric entropy measurements revealed that electrodes made of either Ti 2 Nb 2 O 9 microparticles or nanoparticles showed similar thermodynamics behavior governed by lithium intercalation in solid solution, as confirmed by in situ XRD measurements. However, electrodes made of Ti 2 Nb 2 O 9 nanoparticles featured smaller overpotential and faster lithium ion transport than those made of Ti 2 Nb 2 O 9 microparticles. In fact, operando isothermal calorimetry revealed smaller instantaneous and time-averaged irreversible heat generation rates at electrodes made of Ti 2 Nb 2 O 9 nanoparticles, highlighting their smaller resistive losses and larger electrical conductivity. Finally, the measured total heat generation over a charging/discharging cycle matched the measured net electrical energy loss. Overall, Ti 2 Nb 2 O 9 nanoparticles synthesized by the novel sol-gel method displayed excellent cycling performance and reduced heat generation as a fast-charging lithium-ion battery anode material. These features present major advantages for actual battery systems including larger energy and power densities, simpler thermal management, and enhanced safety.

25 ENERGY STORAGE↗
DOE OSTI2019

Elastic and magnetic properties of Fe 3 P up to core pressures: Phosphorus in the Earth's core

Phosphorus (P) is considered a possible light element alloying with iron (Fe) in the Earth's core due to its siderophile nature and the ubiquity of P-bearing iron alloys in iron meteorites. The sequestration of P by liquid metals during the core formation possibly results in the relatively low concentration of P in the bulk silicate Earth. Here, we performed single-crystal and powder X-ray diffraction, synchrotron Mossbauer spectroscopy and nuclear resonant inelastic X-ray scattering measurements in diamond anvil cells to investigate the elastic and magnetic properties of Fe 3 P under high pressures. Our X-ray diffraction results suggest that there is no structural phase transition up to 111 GPa. However, a volume collapse was observed at 21.5 GPa in Fe 3 P, ascribed to a magnetic transition as evidenced by synchrotron Mhssbauer spectroscopy results. Fitting the volume-pressure data by the Birch-Murnaghan equation of state gives bulk modulus $K_{T0}$ = 162.4(7) GPa, its first pressure derivative $K'_{T0}$ = 4.0 (fixed) and zeropressure volume $V_0$ = 370.38(6) Å 3 for the magnetic phase and $K_{T0}$ = 220(7) GPa, $K'_{T0}$ = 4.0 (fixed) and $V_0$ = 357(1) Å 3 for the non-magnetic phase. Sound velocities of Fe 3 P were determined up to 152 GPa by nuclear resonant inelastic X-ray scattering, demonstrating that Fe 3 P bears a low shear velocity and high Poisson's ratio at core pressures compared to Fe and Fe 3 S. When forming a solid solution Fe 3 (S,P) with Fe 3 S at core pressures, Fe 3 P may favorably influence the elastic properties of Fe 3 (S,P) to match the seismic observations of the inner core.

58 GEOSCIENCES↗
DOE OSTI2021

Iron, magnesium, and titanium isotopic fractionations between garnet, ilmenite, f ayalite, biotite, and tourmaline: Results from NRIXS, ab initio , and study of mineral separates from the Moosilauke metapelite

Interpreting isotopic signatures documented in natural rocks requires knowledge of equilibrium isotopic fractionation factors. Here, we determine equilibrium Fe isotope fractionation factors between several common rock-forming minerals using a comparative approach involving three independent methods: (i) isotopic analyses of natural minerals from a metapelite from Mt. Moosilauke, New Hampshire, for which equilibration temperature and pressure are well constrained to be near the aluminosilicate triple point (T ≃ 500 °C, P ≃ 4 kbar), (ii) Nuclear Resonant Inelastic X-ray Scattering (NRIXS) measurements of Fe force constants of minerals, and (iii) Density Functional Theory (DFT) ab initio calculations of Fe force constants of minerals. The minerals studied for Fe isotopes include, in increasing order of their β-factors: garnet < ilmenite ≈ fayalite < biotite < tourmaline < muscovite ≈ plagioclase. Some of this ordering is affected by the presence of Fe 3+ in the minerals, which tends to form stiffer bonds and be associated with heavy Fe isotope enrichments relative to Fe 2+ . We are, however, able to assess the magnitude of the effect of the ratio Fe 3+ /ΣFe on equilibrium fractionation factors, notably on the ilmenite-hematite solid solution. Equilibrium Fe isotopic fractionation factors between garnet, ilmenite, biotite, tourmaline and fayalite are determined. We also report Mg and Ti isotopic compositions of selected Moosilauke minerals that allow us to better constrain the equilibrium fractionation factors for garnet-biotite-tourmaline (Mg isotopes) and biotite-ilmenite (Ti isotopes). We show how the newly determined equilibrium fractionation factors can be used to address diverse problems in Earth and planetary sciences, notably (i) Fe and Mg isotopic fractionation during anatexis, (ii) Fe isotopic fractionation in lunar ilmenite, and (iii) Ti isotopic fractionation during fluvial transport of minerals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

New insights into Mn 2+ and Mg 2+ inhibition of calcite growth

Impurity ion and isotope partitioning into carbonate minerals provide a window into the molecular processes occurring at the fluid-mineral interface during crystal growth. Here, we employ calcium isotope fractionation together with process-based modeling to elucidate the mechanisms by which two divalent cations with starkly contrasting compatibility, magnesium and manganese, inhibit calcite growth and incorporate into the mineral lattice. Calcite growth inhibition by Mg 2+ is log-linear and K Mg is on the order of 0.02–0.03 throughout the range of {Mg 2+ }/{Ca 2+ } studied here (0.01–2.6). Mn 2+ exhibits much stronger log-linear growth rate inhibition at low Mn 2+ concentrations (fluid {Mn 2+ }/{Ca 2+ } = 0.001–0.02). Mn 2+ is readily incorporated into the calcite lattice to form a calcite-rhodochrosite solid solution, with large partition coefficients (K Mn 4.6–15.6) inversely correlated to growth rate. For both Mn 2+ and Mg 2+ , calcium isotope fractionation is found to be invariant with {Me 2+ }/{Ca 2+ } despite more than an order of magnitude decline in growth rate. This invariant Δ 44/40 Ca suggests that the presence of Mn 2 + or Mg 2+ does not significantly change the relative rates of Ca 2+ attachment and detachment at kink sites during growth, indicative of a dominantly kink blocking inhibition mechanism. Because the partitioning behavior dictates that Mn 2+ must attach to the surface significantly faster than Ca 2+ , attachment of Mn 2+ is likely to be as a non-monomer species such as an ion pair or possibly a larger polynuclear cluster. We propose that calcite growth rate inhibition by Mn is determined by the kinetics of carbonate attachment at Mn-occupied kink sites, potentially due to slow re-orientation kinetics of carbonate ions that have formed an inner-sphere complex with Mn 2+ at the surface but must reorient to incorporate into the lattice. We demonstrate that patterns in Mg 2+ partitioning and inhibition behavior are broadly consistent with growth inhibition driven by slow Mg 2+ -aquo complex dehydration relative to Ca 2+ but argue that this mechanism likely represents one endmember scenario, seen in Mg-calcite growth at low supersaturations and net precipitation rates. During growth at faster net precipitation rates, some portion of Mg 2+ is likely incorporated as a partially hydrated or otherwise complexed species, but calcite growth remains significantly inhibited by the kinetics of CO 3 2- attachment at Mg 2+ kink sites. These findings suggest a hybrid classical/nonclassical growth mechanism whereby Ca 2+ incorporates largely as a free ion at kink sites while Mn 2+ and some portion of Mg 2+ are incorporated via non-monomer attachment. This pattern may be generalizable; trace constituent cations with aquo-complex desolvation rates significantly slower than the mineral growth rate preferentially incorporate as a non-monomer species during otherwise classical crystal growth.

58 GEOSCIENCES↗
DOE OSTI2024

Effects of particle size and AQDS on the flow of electron equivalents between magnetite and aqueous Fe2+

Magnetite can occur naturally in nano- to micro-size regimes and widely coexists with aqueous Fe2+ (Fe2+ (aq)) in natural environments. However, the effects of magnetite particle size on its interaction with Fe2+ (aq) in anoxic subsurface environments, particularly with redox-active organics, remain unclear. In this study, the interactions of Fe2+ (aq) with magnetite particles of 12 nm versus 109 nm (Mag-12 vs. Mag-109), with/without anthraquinone- 2,6-disulfonate (AQDS), were studied based on equilibrium Fe2+ (aq) concentrations, kinetics of AQDS reduction, and structural versus surface-localized Fe(II)/Fe(III) ratios (xstru and xsurf) of magnetite. In the absence of AQDS, Mag-12 tends to release Fe2+ (aq) at pH 7 but sorb Fe2+ (aq) at pH 8, while Fe2+ (aq) uptake by Mag-109 is observed at both pH 7 and 8. The amounts of Fe2+ (aq) adsorbed per unit area of Mag-109 is higher than that of Mag-12, due to the higher electron-accepting capacity of Mag-109 that facilitates interfacial electron transfer (IET) from surfaceassociated Fe(II) to structural Fe(III). The increases of xstru and xsurf in Mag-109 after reaction with Fe2+ (aq) at pH 7 and 8 suggest Fe2+ (aq) incorporation or electron injection into the structure of Mag-109. The presence of AQDS promotes Fe2+ (aq) uptake by both Mag-12 and Mag-109. However, AQDS reduction by Fe2+-amended Mag-12 results in the decrease of xstru and inhibits Fe2+ (aq) incorporation or electron injection into the structure. On the contrary, the increase of xstru observed in Fe2+-amended Mag-109 after reaction with AQDS suggests that Fe2+ (aq) incorporation or electron injection into the surface structure and then consequently into the interiors is more favorable for magnetite with larger particle sizes. The different flow directions of electron equivalents across the solid-solution interfaces can be attributed to the relatively higher electron-accepting capacity, i.e. redox potential, of Mag-109 than Mag-12; larger particle sizes facilitate IET from surface-associated Fe(II) to structural Fe(III) and promotes further Fe2+ (aq) uptake, culminating in the pronounced changes of redox potentials in magnetitebearing solutions. The results demonstrate that particle size and redox-active organics are important factors to affect reductive activity of Fe2+-magnetite system in redox-oscillating environments.

Peng, Huan↗
DOE OSTI2022

Lithological controls on soil geochemistry and clay mineralogy across Spodosols in the coastal temperate rainforest of southeast Alaska

The interaction of similar soil forming factors with different parent materials determines soil chemical weathering, influencing soil processes and properties. In the coastal temperate rainforests of southeast Alaska, Spodosols is the dominant soil order in well-drained parent materials regardless of the lithology. Yet, the role of lithology on chemical weathering, base cation depletion, and mineral transformation during pedogenesis remains elusive. Here, we established a lithosequence comprised of soils derived from tonalite, phyllite, slate, and metavolcanic rocks to test the hypothesis that despite the soils in southeast Alaska presenting similar taxonomy and morphology, the influence of lithology in chemical weathering intensity and mineralogy can be detected. We evaluated physicochemical properties, clay mineralogy, Fe-Al oxides, chemical weathering, and elemental mass balance on eleven Spodosols sampled along the lithosequence. We also propose a new weathering index, the Weathering Index for Spodosols (WISP), suitable to evaluate the weathering degree of soils with Al mobility and base-rich parent materials. This index fills a gap in traditional weathering indices that uses Al as an immobile element and/or does not evaluate the leaching of main base cations. We found the pedons across the lithosequence expressed similar physicochemical properties, with predominantly thick profiles, presenting andic properties, relatively thick spodic horizons, and thin E horizons. Podzolization imposed similar mineral transformation trends, mainly dissolution of chlorite, mica alteration to interstratified mica-vermiculite, and formation of smectite in E horizons. Kaolinite was detected in the soils from all lithologies, but only in trace amounts in phyllite soils. Fe oxides depth distribution was similar but with a higher concentration in the slate (44.5 ± 4.2 g/kg), followed by metavolcanic (31.6 ± 4.0 g/kg), phyllite (27.9 ± 3.8 g/kg), and tonalite soils (19.9 ± 5.7 g/kg) and predominantly as organometallic complexes (extracted by Na-pyrophosphate). The stronger weathering of chlorite and mica in the E horizons was reflected in larger losses of Mg and K, while Ca and Na were more depleted in the spodic horizons, suggesting plagioclase weathering. Slate soils were the most depleted in base cations, followed by phyllite, tonalite, and metavolcanic soils. The more depleted status of slate soils was supported by the higher WISP values (WISP = 62), followed by phyllite (WISP = 55), tonalite (WISP = 53), and metavolcanic soils (WISP = 45). Our results demonstrated that lithology controlled elemental depletion intensities, Fe oxide concentrations, and partially the clay fraction mineralogy in addition to podzolization acting as a dominant pedogenic process across all sites. These findings advance our understanding of the role of lithology on soil mineralogy/geochemistry that impacts critical soil functions, such as the soil carbon cycle, elemental fluxes, organo-mineral interactions, and solid-solution reactions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

A crystal plasticity model incorporating the effects of precipitates in superalloys: Application to tensile, compressive, and cyclic deformation of Inconel 718

An elasto-plastic polycrystal plasticity model is developed and applied to an Inconel 718 (IN718) superalloy that was produced by additive manufacturing (AM). The model takes into account the contributions of solid solution, precipitates shearing, and grain size and shape effects into the initial slip resistance. Non-Schmid effects and backstress are also included in the crystal plasticity model for activating slip. The hardening law for the critical resolved shear stress is based on the evolution of dislocation density. In using the same set of material and physical parameters, the model is compared against a suite of compression, tension, and large-strain cyclic mechanical test data applied in different AM build directions. We demonstrate that the model is capable of predicting the particularities of both monotonic and cyclic deformation to large strains of the alloy, including decreasing hardening rate during monotonic loading, the non-linear unloading upon the load reversal, the Bauschinger effect, the hardening rate change during loading in the reverse direction as well as plastic anisotropy and the concomitant microstructure evolution. It is anticipated that the general model developed here can be applied to other multiphase alloys containing precipitates.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Unraveling the dislocation–precipitate interactions in high-entropy alloys

The precipitates play a significant role in not only enhancing the strength, but also maintaining the high toughness in alloys. However, the interactions of the nanoscale precipitates with dislocations in the high entropy alloys (HEAs) are difficult to observe directly by in-situ TEM experiments due to the limits of the resolution and time. Here, using atomic simulations we report the synergistic strengthening of the coherent precipitate and atomic-scale lattice distortion in the HEAs at cryogenic/elevated temperatures. The effects of temperature, chemical disorder, precipitate spacing, precipitate size, elemental segregation, and dislocation-cutting number on the critical stress for the dislocation to overcome a row of precipitates are studied. A random stacking fault energy landscape along the slip plane, the lattice distortion at different temperatures, and the interface/surface energy at various crystallographic orientations are obtained. Compared with the traditional metals and alloys, HEAs have the severe atomic-scale lattice distortions to generate the local high tensile/compressive stress fields. This complex stress causes the dislocation line to bend, and thus improves the dislocation slip resistance, resulting in the strong solid-solution strengthening. The stacking fault strengthening induced by the obvious difference of the stacking fault energies between the HEA matrix and precipitate (within the inner of the HEA matrix), and the formation of the antiphase domain boundary contribute to the high strength. The precipitate embedded by the solute atoms produces the strong lattice distortion to enhance the dislocation slip resistance at high temperatures. Hence, the current results provide the mechanistic insight into the phenomenon that the coherent precipitate combined with the severe atomic-scale lattice distortion can enhance the strength at cryogenic/elevated temperatures to further broaden the scope of applications of advanced HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Alloy designs for high temperature Mo-base systems

For high temperature applications Mo base alloy requirements include both superior structural performance and environmental resistance. To address these requirements alloys in the Mo-Si-B system and refractory multi-principal element alloys (RMPEA) are being developed that exhibit a promising potential, but also have some remaining challenges to improve ductility, lower density and enhance environmental resistance. In the Mo-Si-B system microstructures with a Mo solid solution (Moss) Mo 3 Si and Mo 5 SiB 2 (T2) phases have been the focus of attention. However, the Si solubility in the Moss phase diminishes the ductility and toughness. In order to address this issue a new design based upon Moss, Mo 2 B and T 2 phases lowers the Si solubility in the Moss to improve ductility while the T 2 phase maintains the oxidation performance. Selected additions of Al and Ti enable a density reduction to below 8 g/cm 3 . The RMPEA designs for Mo-rich alloys provide for excellent structural performance, but the complex oxidation products provide no protection. However, in this case a new coating design has been introduced that provides the required environmental resistance.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Superconductivity and ferromagnetism in Pd doped Y 9 Co 7

The ferromagnetic superconductor Y 9 Co 7 was chemically doped to yield the solid solution Y 9 Co 7-x Pd x for 0 < x < 0.4. The lattice parameter a does not depend on x, whereas c increases with increasing Pd content up to x = 0.2, the palladium solubility limit. The transition from ferromagnetism (T C = 4.25 K) to superconductivity (T sc = 2.4 K) was observed only for the parent Y 9 Co 7 compound. For the lowest tested Pd doping level (x = 0.05), ferromagnetism is enhanced strongly (T C = 9.35 K) and superconductivity is not seen above 1.8 K. Finally, the Curie temperature rapidly increases from 4.25 K to about 10 K for a Pd concentration of x = 0.1 and remains almost unchanged for Y 9 Co 6.8 Pd 0.2 .

36 MATERIALS SCIENCE↗
DOE OSTI2018

Solving the strength-ductility tradeoff in the medium-entropy NiCoCr alloy via interstitial strengthening of carbon

Interstitial solid strengthening is an effective strategy to harden metallic materials, however, it usually deteriorates the ductility. In this work, we report that addition of carbon into the medium-entropy NiCoCr alloy successfully enhances the strength at no expense of ductility. It was found that up to 0.75 at.% carbon was completely solid-solutionized in (NiCoCr )100-x C x (x = 0, 0.10, 0.25, 0.50 and 0.75 at.%) without formation of any carbides. With the increase of carbon content from 0 to 0.75 at.%, the yield and fracture strength were increased from 242 to 347 MPa to 727 and 862 MPa, respectively, whilst the ductility kept as high as about 75%. It is noteworthy that the integral of the stress over strain for the alloy with 0.75 at.% carbon reaches a value of 59 GPa %, surmounting the level of many reported multi-principal elements alloys. Our analysis indicates that carbon addition increases stacking fault energy, thus delaying occurrence of twinning and decreasing the thickness of twin lamellas. At the early deformation stage, carbon decreases the stress localization and stimulates dislocation multiplication. After occurrence of deformation twinning, finer twinning structure in the alloys added with carbon not only can obstacle and trigger more dislocations, but also transfer plastic deformation more efficiently, thus promoting the twinning process, postponing the plastic instability and eventually giving rise to a more pronounced work-hardening. Our conclusions not only have important implications for understanding the solid solution strengthening mechanism in medium-entropy alloys, but also shed lights on developing advanced metallic alloys with a unique combination of strength and ductility.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structural and magnetic transitions of CoFeMnNiAl high-entropy alloys caused by composition and annealing

Tailoring magnetic behavior by composition and annealing is an effective way. The phase transition from the face-centered-cubic (FCC) to B2 structure influenced by the Al content on the CoFeMnNiAl x alloys leads to the enhanced magnetization. However, the excessive Al addition in the B2-structured alloys impairs the magnetization. The phase transformation caused by annealing also indicates that the saturation magnetization of the alloy depends on the volume fraction of the B2 phase, and a higher content of the B2 phase is beneficial to the large saturation magnetization. Ab initio calculations are used to explain the magnetic behavior of the present HEAs and the effects of phase structures on magnetic characteristics. The phase stability of the CoFeMnNiAl x alloy is thoroughly studied by both the existing phase-formation empirical criteria and annealing. Here, the existing empirical criteria used to predict the phase formation are not universal. However, combining the ΔH mix -δ relation and the φ value, whether the single disordered solid-solution phase is formed can be preliminarily predicted.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Microstructure and mechanical properties of Cu x Nb 1-x alloys prepared by ball milling and high pressure torsion compacting

Here, new Cu x Nb 1-x alloys were prepared using a two-step process of ball milling and subsequent high pressure torsion compacting at ambient temperature. The alloys showed a nanocrystalline structure with grain sizes between 13–26 nm for the Cu-rich samples and 11–13 nm for the Nb-rich samples. The grain sizes decreased with the milling time and the amount of Nb in the Cu-rich and Cu in the Nb-rich samples, respectively. The distortion of the crystallographic lattice of the fcc Cu and bcc Nb suggests the formation of a solid solution. The mechanical properties studied by nanoindentation show an increase of the hardness with milling time and the amount of added element. A thermal treatment was carried out under a protective Argon atmosphere. Up to 400 °C the Cu-rich samples do not show significant signs of oxidation and in increase of hardness. The Nb-rich samples showed a continuous increase of the hardness up to 500°C, due to the precipitation of Cu, and the initial formation of NbO x .

36 MATERIALS SCIENCE↗
DOE OSTI2015

Lattice thermal conductivity of multi-component alloys

High entropy alloys (HEA) have unique properties including the potential to be radiation tolerant. These materials with extreme disorder could resist damage because disorder, stabilized by entropy, is the equilibrium thermodynamic state. Disorder also reduces electron and phonon conductivity keeping the damage energy longer at the deposition locations, eventually favoring defect recombination. In the short time-scales related to thermal spikes induced by collision cascades, phonons become the relevant energy carrier. In this paper, we perform a systematic study of phonon thermal conductivity in multiple component solid solutions represented by Lennard-Jones (LJ) potentials. We explore the conditions that minimize phonon mean free path via extreme alloy complexity, by varying the composition and the elements (differing in mass, atomic radii, and cohesive energy). We show that alloy complexity can be tailored to modify the scattering mechanisms that control energy transport in the phonon subsystem. Finally, our analysis provides a qualitative guidance for the selection criteria used in the design of HEA alloys with low phonon thermal conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Temperature-dependent phase-specific deformation mechanisms in a directionally solidified NiAl-Cr(Mo) lamellar composite

Phase-specific thermal expansion and mechanical deformation behaviors of a directionally solidified NiAl–Cr(Mo) lamellar in situ composite were investigated by using real-time in situ neutron diffraction during compression at elevated temperatures up to 800 °C. Tensile and compressive thermal residual stresses were found to exist in the NiAl phase and Crss (solid solution) phase, respectively. Then, based on the evolution of lattice spacings and phase stresses, the phase-specific deformation behavior was analyzed qualitatively and quantitatively. Moreover, estimates of phase stresses were derived by Hooke's law on the basis of a simple method for the determination of stress-free lattice spacing in in situ composites. During compressive loading, the NiAl phase yields earlier than the Crss phase. The Crss phase carries much higher stress than the NiAl phase, and displays consistent strain hardening at all temperatures. The NiAl phase exhibits strain hardening at relatively low temperatures and softening at high temperatures. During unloading, the NiAl phase yields in tension whereas the Crss phase unloads elastically. Additionally, post-test microstructural observations show phase-through cracks at room temperature, micro cracks along phase interfaces at 600 °C and intact lamellae kinks at 800 °C, which is due to the increasing deformability of both phases as temperature rises.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Chemistry and kinetics of the pyrophoric plutonium hydride-air reaction

The chemistry and kinetics of the pyrophoric reaction of the plutonium hydride solid solution (PuH x , 1.9 ≤ x ≤ 3) are derived from pressure-time and gas analysis data obtained after exposure of PuH 2.7 to air in a closed system. The reaction is described in this paper by two sequential steps that result in reaction of all O 2 , partial reaction of N 2 , and formation of H 2 . Hydrogen formed by indiscriminate reaction of N 2 and O 2 at their 3.71:1 M ratio in air during the initial step is accommodated as PuH 3 inside a product layer of Pu 2 O 3 and PuN. H 2 is formed by reaction of O 2 and partial reaction of N 2 with PuH 3 during the second step. Both steps of reaction are described by general equations for all values of x. The rate of the first step is proportional to the square of the O 2 pressure, but independent of temperature, x, and N 2 pressure. The second step is a factor of ten slower than step one with its rate controlled by diffusion of O 2 through a boundary layer of product H 2 and unreacted N 2 . Finally, rates and enthalpies of reaction are presented and anticipated effects of reactant configuration on the heat flux are discussed.

36 MATERIALS SCIENCE↗