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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

The structure, composition, and performance impact of a YSZ-GDC interdiffusion layer in solid oxide electrolysis cells

This study provides a combined experimental and computational investigation into the structure and impact of the cation interdiffusion layer that appears at the gadolinium doped ceria (GDC)/yttria stabilized zirconia (YSZ) interface in solid oxide electrolysis cells (SOECs). Scanning transmission electron microscopy (STEM) illustrates that a ∼0.4 μm interdiffusion layer (IDL) with an intermixed cation distribution and fine grain size forms upon sintering. STEM identifies that the interdiffusion layer exists in the cubic fluorite structure despite changes in cation composition. The interdiffusion layer microstructure formed during sintering does not change during SOEC testing at either 1.3V or heightened voltage pulse testing. Modeling predicts that ionic conductivity may decrease in the interdiffusion layer due to Coulombic trapping between mobile oxygen vacancies and excess Gd 3+ acceptor dopants. Yet, the density and continuous nature of the layer should benefit cell stability by substantially reducing the formation of SrZrO 3 , which is corroborated by STEM and Synchrotron X-ray diffraction (XRD). We conclude that the interdiffusion layer acts as a beneficial barrier to Sr diffusion, when operating in a regime where electrolyte void formation is not observed.

organic↗
DOE OSTI2020

Temperature Effects on Interdiffusion of Al and U-Mo under Irradiation

A high-energy Xe ion irradiation experiment was conducted to investigate the temperature dependence of interdiffusion in bilayer Al-UMo samples under irradiation. The amount of interdiffusion achieved at a fixed dose with the increase of temperature showed a clear transition at 175 degrees C (with an estimated error in the range of ± 10 degrees C) from temperature-independent to temperature-dependent behavior. The activation energy derived from the curve of interdiffusion quantity vs. irradiation temperature is 0.77 ± 0.16 eV. This information has been utilized to understand the temperature effect on the interdiffusion process that occurred at the interfaces of U-Mo particles and the Al matrix in U-Mo/Al dispersion fuels, whose magnitude significantly impacts the fuel's performance. Although this temperature effect was deemed important, it cannot be examined directly using in-pile irradiation data, as fuel temperatures cannot be measured in reactor irradiation and are highly correlated with fission rate and thermal conductivity evolution. To connect the knowledge accumulated from ion irradiation with in-pile irradiation data, simulation of a full-sized U-Mo/Al dispersion fuel plate irradiated in the FUTURE test in the BR2 reactor was performed with the Dispersion Analysis Research Tool (DART), a dispersion fuel performance code. DART is equipped with an interaction or interdiffusion layer (IL) growth correlation formulated to describe the temperature dependence of ion mixing results. The agreement between calculated and measured fuel meat constituent volume fractions and swelling data demonstrated that the temperature effect on in-pile Al-UMo interdiffusion is well captured with the correlation. In this case, the fitted activation energy is 0.70 eV. Considering the uncertainties associated with the ion irradiation data, the activation energy obtained from in-pile data fitting is in accord with that from ion irradiation results.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Ionic Interdiffusion at Cathode|Solid-Electrolyte Interface: A Machine Learning–Assisted Multiscale Investigation and Mitigation Strategies

Future lithium batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. However, most solid electrolytes are thermodynamically unstable against layered oxide cathodes. In this study, the stability of LiCoO2 (LCO) cathode with Li10GeP2S12 (LGPS) solid electrolyte is investigated using ab initio molecular dynamics (AIMD) and machine learning molecular dynamics (MLMD). The propensity of ionic interdiffusion, formation of a passivating interphase layer, and corresponding decay in cell performance is addressed using a continuum model. Large-scale MLMD simulations confirm that the LCO|LGPS interface permits interdiffusion of cobalt (Co) and other ionic species, leading to the formation and growth of a resistive interphase and to dramatic capacity fade even in the first cycle. We examine the literature evidence that incorporating a thin layer of LiNb0.5Ta0.5O3 (LNTO) between LCO and LGPS prevents the interdiffusion of ions. Atomistic simulations suggest that substituting lithium (Li) in LNTO with Co is thermodynamically unfavorable, thereby inhibiting ionic interdiffusion. The stable Nb5+/Ta5+ states form a rigid metal-oxide framework, which consequently also prevents the substitution of niobium (Nb) or tantalum (Ta). However, continuum-level analysis suggests that the higher mechanical stiffness of LNTO can lead to interfacial delamination between the LCO and LNTO. This phenomenon reduces the effectiveness of the protective layer. This paper, therefore, highlights the need to develop novel interlayers that balance low ionic interdiffusion with low mechanical stiffness.

Ncube, Musawenkosi K.↗
DOE OSTI2024

Unraveling Interdiffusion Phenomena and the Role of Nanoscale Diffusion Barriers in the Copper–Gold System

Diffusion is one of the most fundamental concepts in materials science, playing a pivotal role in materials synthesis, forming, and degradation. Of particular importance is solid state interdiffusion of metals which defines the usable parameter space for material combinations in the form of alloys. This parameter space can be explored on the macroscopic scale by using diffusion couples. However, this method reaches its limit when going to low temperatures, small scales, and when testing ultrathin diffusion barriers. Therefore, this work transfers the principle of the diffusion couples to small scales by using core–shell nanowires and in situ heating. This allows us to delve into the interdiffusion dynamics of copper and gold, revealing the interplay between diffusion and the disorder–order phase transition. Our in situ TEM experiments in combination with chemical mapping reveal the interdiffusion coefficients of Cu and Au at low temperatures and highlight the impact of ordering processes on the diffusion behavior. The formation of ordered domains within the solid-solution is examined using high-resolution imaging and nanodiffraction including strain mapping. In addition, we examine the effectiveness of ultrathin Al 2 O 3 barrier layers to control interdiffusion of the diffusion couple. Our findings indicate that a 5 nm thick layer serves as an efficient diffusion barrier. Furthermore, this research provides valuable insights into the interdiffusion behavior of Cu and Au on the nanoscale, offering potential applications in the development of miniaturized integrated circuits and nanodevices.

alloys↗
NASA NTRS1987

Interdiffusion in Ni-rich, Ni-Cr-Al alloys at 1100 and 1200 C. I - Diffusion paths and microstructures. II - Diffusion coefficients and predicted concentration profiles

Interdiffusion in Ni-rich Ni-Cr-Al alloys is investigated experimentally after annealing at 1100 and 1200 C using gamma/gamma, gamma/gamma+beta, gamma/gamma+gamma prime, and gamma/gamma+alpha diffusion couples. The amount and location of Kirkendall porosity suggests that Al diffuses more rapidly than Cr which diffuses more rapidly than Ni in the gamma phase of Ni-Cr-Al alloys. The location and extent of maxima and minima in the concentration profiles of the diffusion couples indicate that both cross-term diffusion coefficients are positive. Measurements are also presented of the ternary interdiffusion coefficients of the gamma phase in the Ni-Cr-Al system. It is shown that the interdiffusion coefficients can be accurately predicted by using a ternary finite-difference interdiffusion model.

Nesbitt, J. A.↗
DOE OSTI2024

High-throughput approach for investigating interdiffusion in medium- and high-entropy alloys

Interdiffusion experiments are usually time-consuming and tedious since diffusion couples must be annealed at several temperatures for a long time. The efforts required to study interdiffusion in multicomponent alloys increase dramatically as multiple diffusion couples are required to cover broad composition ranges and determine the diffusivities of individual elements in different chemical environments. To circumvent this challenge, we present a high-throughput approach applicable to single-phase and compositionally complex alloys, which are assumed to approximate ideal solid solutions. Here, a simple diffusion-multiple experiment combined with a physically based kinetic model is proposed to efficiently determine the diffusion coefficients of the constituent elements in quaternary CrFeCoNi alloys. Compared with tracer diffusivities reported in the literature, the results, thus, obtained do not differ by more than a factor of 2 and were obtained from a single interdiffusion experiment. In contrast, the diffusivities simulated with commercial mobility and thermodynamic databases are strongly overestimated by a factor ranging from 1 to 16. Therefore, our approach enables high-throughput determination of diffusivities and can help in the design of alloys for high-temperature applications where diffusion plays a key role.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Interdiffusion of Elements During Ultrasonic Additive Manufacturing

In this paper, we report evidence for enhanced elemental interdiffusion during ultrasonic additive manufacturing (UAM) across metal boundaries of copper-aluminum, nickel-gold, and nickel-gold-aluminum. The high solute interdiffusion measured by energy dispersive X-ray spectroscopy line scans is rationalized with calculated vacancy concentrations orders of magnitude larger than thermal equilibrium values. The above estimates are supported by existing knowledge related to defect physics and UAM thermal cycles. The observation of pronounced elemental mixing are evidence for the presence of enhanced non-equilibrium immiscible metal interdiffusion during UAM processing.

36 MATERIALS SCIENCE↗
NASA NTRS1974

Interdiffusion behavior of tungsten or rhenium and group 5 and 6 elements and alloys of the periodic table, part 1

Arc cast W, CVD W, CVD Re, and powder metallurgy Re materials were hot isostatically pressure welded to ten different refractory metals and alloys (Cb, Cb-1Zr, Ta, Ta-10W, T-111, ASTAR-811C, W-25Re, Mo-50Re, W-30Re-20Mo, ect.) and thermally aged at 10 to the minus 8th power torr at 1200, 1500, 1630, 1800, and 2000 C for 100 to 2000 hours. Electron beam microprobe analysis was used to characterize the interdiffusion zone width of each couple system as a function of age time and temperature. Extrapolations of interdiffusion zone thickness to 10,000 hours were made. Classic interdiffusion analysis was performed for several of the systems by Boltzmann-Matano analysis. A method of inhibiting Kirkendall voids from forming during thermal ageing of dissimilar metal junctions was devised and experimentally demonstrated. An electron beam weld study of Cb-1Zr to Re and W-25Re demonstrated the limited acceptability of these welds.

Arcella, F. G.↗
DOE OSTI2023

Long term oxidation of NiCoCrAlY coated Ni-based superalloys: A comparison of observed and simulated interdiffusion

Lifetimes of MCrAlY-type coatings can easily surpass 25 kh when the criteria of ß-depletion is used. To reduce experimental effort, it’s necessary to develop models capable of simulating interdiffusion and oxidation. In the present study, NiCoCrAlY coatings were high velocity oxyfuel deposited on PWA 1483, MARM247, and CMSX-4 substrates, and samples were exposed at 900 °C for 5–20 kh in air+10 vol%H 2 O to study interdiffusion rates. Here, Thermo-Calc/DICTRA was used to reproduce the observed differences, and microstructures were compared. Based on the agreement between calculated and observed rates, simulations were projected past the experimental exposures, utilizing ß-depletion as lifetime criteria.

36 MATERIALS SCIENCE↗
NASA NTRS1971

Annealing effects in plated-wire memory elements. I - Interdiffusion of copper and Permalloy.

Results of investigations using X-ray diffraction and electron-beam microprobe techniques have shown that copper and Permalloy platings interdiffuse at low temperatures when plated-wire memory elements are annealed for times as short as 50 hr. Measurable interdiffusion between Permalloy platings and gold substrates does not occur in similar conditions. Both magnetic and compositional changes during aging are found to occur by a thermally activated process with activation energies around 38 kcal/mol. It is shown, however, that copper-diffusion and magnetic-dispersion changes during aging are merely concurrent processes, neither being the other's cause.

Knudson, C. I.↗
NASA NTRS1974

Interdiffusion behavior of tungsten or rhenium and group 5 and 6 elements and alloys of the periodic table. Part 2A: Appendices A-G

Arc cast W, CVD, W, CVD Re, and powder metallurgy Re materials were hot isostatically pressure welded to ten different refractory metals and alloys and thermally aged at 10 to the minus 8th power torr at 1200 C, 1500 C, 1630 C, 1800 C, and 2000 C for 100 hours to 2000 hours. Electron beam microprobe analysis was used to characterize the interdiffusion zone width of each couple system as a function of age time and temperature. Each system was least squares fitted to the equation: In (delta X sq/t) = B/T + A, where delta X is net interdiffusion zone width, t is age time, and T is age temperature. Detailed descriptions of experimental and analytical procedures utilized in conducting the experimental program are provided. For Vol. 1, see N74-34046.

Arcella, F. G.↗
NASA NTRS1978

Interdiffusion and intrinsic diffusion in the NiAl /delta/ phase of the Al-Ni system

Interdiffusion coefficients at 950 to 1150 C and the ratio of intrinsic diffusion coefficients at 1100 C were measured as functions of composition in the NiAl (delta) phase of the Al-Ni system, using a vapor-solid technique. Diffusivity values were also obtained for the Ni3Al (epsilon) and Ni (Al) solid solution (zeta) phases from 950 to 1150 C. The interdiffusion coefficient in NiAl (delta) varies several orders of magnitude over the delta phase field with a deep minimum in the diffusivity-composition curve at 48 to 49 at% Al. The ratio of intrinsic diffusion coefficients DNi/DAl, in the delta phase also varies with composition from a value of 3 to 3.5 below 50 at% Al to 0.1 or less above 50 at% Al.

Shankar, S.↗
NASA NTRS1993

The Fe2(+)-Mg interdiffusion in orthopyroxene: Constraints from cation ordering and structural data and implications for cooling rates of meteorites

Orthopyroxene crystals in a number of meteorites exhibit compositional zoning of Fe and Mg, which provide important constraint on their cooling rates. However, attempts to model cooling rate of these crystals from Fe-Mg zoning profiles suffer from the lack of any measured or theoretically well constrained Fe-Mg interdiffusion data in OP(x) It has been assumed that Fe-Mg interdiffusion in OP(x) only slightly slower than that in olivine. The purpose of this paper is to (1) calculate the Fe-Mg fractionation, and (2) provide analytical formulation relating cooling rate to the length of the diffusion zone across the interface of the overgrowth of a mineral on itself with application to Mg diffusion profile across OP(x) growth on OP(x) in certain mesosiderites.

Ganguly, J.↗
DOE OSTI2021

Thermochemically-informed mass transport model for interdiffusion of U and Zr in irradiated U-Pu-Zr fuel with fission products

A new formulation for redistribution of constituents in metallic U-Pu-Zr nuclear fuel is presented that can incorporate the contributions from fission products. The formulation is based on the thermodynamic driving forces derived from the generalized chemical potential that includes effects of composition and temperature. As a result, the redistribution model can readily account for the composition changes due to the generation of fission products while using only a limited set of transport coefficients. The thermodynamic model for the metallic fuel and thermochemistry solver Thermochimica were coupled with the nuclear fuel performance code BISON to implement the redistribution model. The simulations reproduce an experimentally observed Zr-depletion zone in the mid-radius region of an irradiated fuel slug. The generation of fission products during burnup is shown to have a stabilizing effect on the fuel chemistry, slowing the rate of U-Zr interdiffusion and reducing the size of the Zr-depleted zone. Here, the overall objective of the work is to advance predictive capabilities of fission product behaviour in U-Zr metallic fuel in the context of fuel performance and safety.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1982

Measuring Interdiffusion in Binary Liquids

Liquid-phase binary interdiffusion sample is prepared by enclosing wires of two metals in a capillary tube with ends touching. While sample is at elevated temperature, tube is kept oriented with lighter metal at top to prevent convection. New method is potential research tool in such areas as zone refining of metals, recycling of spent fuel rods, and improving removal of slag and inclusions from steel castings.

Gelles, S. H.↗
NASA NTRS1983

Overlay coating degradation by simultaneous oxidation and coating/substrate interdiffusion

Degradation of NiCrAlZr overlay coatings on various NiCrAl substrates was examined after cyclic oxidation. Concentration/distance profiles were measured in the coating and substrate after various oxidation exposures at 1150 C. For each stubstrate, the Al content in the coating decreased rapidly. The concentration/distance profiles, and particularly that for Al, reflected the oxide spalling resistance of each coated substrate. A numerical model was developed to simulate diffusion associated with overlay-coating degradation by oxidation and coating/substrate interdiffusion. Input to the numerical model consisted of the Cr and Al content of the coating and substrate, ternary diffusivities, and various oxide spalling parameters. The model predicts the Cr and Al concentrations in the coating and substrate after any number of oxidation/thermal cycles. The numerical model also predicts coating failure based on the ability of the coating to supply sufficient Al to the oxide scale. The validity of the model was confirmed by comparison of the predicted and measured concentration/distance profiles. The model was subsequently used to identify the most critical system parameters affecting coating life.

Nesbitt, J. A.↗
NASA NTRS1985

Effects of MAR-M247 substrate (modified) composition on coating oxidation coating/substrate interdiffusion

The effects of gamma+gamma' Mar-M247 substrate composition on gamma+beta Ni-Cr-Al-Zr coating oxidation and coating/substrate interdiffusion were evaluated. These results were also compared to a prior study for a Ni-Cr-Al-Zr coated gamma Ni-Cr-Al substrate with equivalent Al and Cr atomic percentages. Cyclic oxidation behavior at 1130 C was investigated using change in weight curves. Concentration/distance profiles were measured for Al, Cr, Co, W, and Ta. The surface oxides were examined by X-ray diffraction and scanning electron microscopy. The results indicate that variations of Ta and C concentrations in the substrate do not affect oxidation resistance, while additions of grain boundary strengthening elements (Zr, Hf, B) increase oxidation resistance. In addition, the results indicate that oxidation phenomena in gamma+beta/gamma+gamma' Mar-M247 systems have similar characteristics to the l gamma+beta/gamma Ni-Cr-Al system.

Pilsner, B. H.↗