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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques

This paper is concerned with the prediction of oxygen diffusivities in fcc nickel from first-principles calculations and large-scale atomic simulations. Considering only the interstitial octahedral to tetrahedral to octahedral minimum energy pathway for oxygen diffusion in fcc lattice, greatly underestimates the migration barrier and overestimates the diffusivities by several orders of magnitude. The results indicate that vacancies in the Ni-lattice significantly impact the migration barrier of oxygen in nickel. Incorporation of the effect of vacancies results in predicted diffusivities consistent with available experimental data. First-principles calculations show that at high temperatures the vacancy concentration is comparable to the oxygen solubility, and there is a strong binding energy and a redistribution of charge density between the oxygen atom and vacancy. Consequently, there is a strong attraction between the oxygen and vacancy in the Ni lattice, which impacts diffusion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

NMR diffusion-encoding with axial symmetry and variable anisotropy: Distinguishing between prolate and oblate microscopic diffusion tensors with unknown orientation distribution

We introduce a nuclear magnetic resonance method for quantifying the shape of axially symmetric microscopic diffusion tensors in terms of a new diffusion anisotropy metric, D{sub Δ}, which has unique values for oblate, spherical, and prolate tensor shapes. The pulse sequence includes a series of equal-amplitude magnetic field gradient pulse pairs, the directions of which are tailored to give an axially symmetric diffusion-encoding tensor b with variable anisotropy b{sub Δ}. Averaging of data acquired for a range of orientations of the symmetry axis of the tensor b renders the method insensitive to the orientation distribution function of the microscopic diffusion tensors. Proof-of-principle experiments are performed on water in polydomain lyotropic liquid crystals with geometries that give rise to microscopic diffusion tensors with oblate, spherical, and prolate shapes. The method could be useful for characterizing the geometry of fluid-filled compartments in porous solids, soft matter, and biological tissues.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Revisited reaction-diffusion model of thermal desorption spectroscopy experiments on hydrogen retention in material

Desorption phase of thermal desorption spectroscopy (TDS) experiments performed on tungsten samples exposed to flux of hydrogen isotopes in fusion relevant conditions is analyzed using a reaction-diffusion model describing hydrogen retention in material bulk. Two regimes of hydrogen desorption are identified depending on whether hydrogen trapping rate is faster than hydrogen diffusion rate in material during TDS experiments. In both regimes, a majority of hydrogen released from material defects is immediately outgassed instead of diffusing deeply in material bulk when the evolution of hydrogen concentration in material is quasi-static, which is the case during TDS experiments performed with tungsten samples exposed to flux of hydrogen isotopes in fusion related conditions. In this context, analytical expressions of the hydrogen outgassing flux as a function of the material temperature are obtained with sufficient accuracy to describe main features of thermal desorption spectra (TDSP). These expressions are then used to highlight how characteristic temperatures of TDSP depend on hydrogen retention parameters, such as trap concentration or activation energy of detrapping processes. The use of Arrhenius plots to characterize retention processes is then revisited when hydrogen trapping takes place during TDS experiments. Retention processes are also characterized using the shape of desorption peaks in TDSP, and it is shown that diffusion of hydrogen in material during TDS experiment can induce long desorption tails visible aside desorption peaks at high temperature in TDSP. These desorption tails can be used to estimate activation energy of diffusion of hydrogen in material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Effects of concentration-dependent elastic modulus on Li-ions diffusion and diffusion-induced stresses in spherical composition-gradient electrodes

The composition-gradient electrode material is considered as one of the most promising materials for lithium-ion batteries because of its excellent electrochemical performance and thermal stability. In this work, the effects of concentration-dependent elastic modulus on Li-ions diffusion and diffusion-induce stress in the composition-gradient electrodes were studied. The coupling equations of elasticity and diffusion under both potentiostatic charging and galvanostatic charging were developed to obtain the distributions of both the Li-ions concentration and the stress. The results indicated that the effects of the concentration-dependent elastic modulus on the Li-ions diffusion and the diffusion-induce stresses are controlled by the lithiation induced stiffening factor in the composition-gradient electrodes: a low stiffening factor at the center and a high stiffening factor at the surface lead to a significant effect, whereas a high stiffening factor at the center and a low stiffening factor at the surface result in a minimal effect. The results in this work provide guidance for the selection of electrode materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Multicomponent diffusion in molten salt NaF-ZrF{sub 4}: Dynamical correlations and Maxwell–Stefan diffusivities

NaF-ZrF{sub 4} is used as a waste incinerator and as a coolant in Generation IV reactors.Structural and dynamical properties of molten NaF-ZrF{sub 4} system were studied along with Onsagercoefficients and Maxwell–Stefan (MS) Diffusivities applying Green–Kubo formalism and molecular dynamics (MD) simulations. The zirconium ions are found to be 8 fold coordinated with fluoride ions for all temperatures and concentrations. All the diffusive flux correlations show back-scattering. Even though the MS diffusivities are expected to depend very lightly on the composition because of decoupling of thermodynamic factor, the diffusivity Đ{sub Na-F} shows interesting behavior with the increase in concentration of ZrF{sub 4}. This is because of network formation in NaF-ZrF{sub 4}. Positive entropy constraints have been plotted to authenticate negative diffusivities observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

WE-G-18C-09: Separating Perfusion and Diffusion Components From Diffusion Weighted MRI of Rectum Tumors Based On Intravoxel Incoherent Motion (IVIM) Analysis

Purpose: Pseudodiffusion arises from the microcirculation of blood in the randomly oriented capillary network and contributes to the signal decay acquired using a multi-b value diffusion weighted (DW)-MRI sequence. This effect is more significant at low b-values and should be properly accounted for in apparent diffusion coefficient (ADC) calculations. The purpose of this study was to separate perfusion and diffusion component based on a biexponential and a segmented monoexponential model using IVIM analysis Methods. The signal attenuation is modeled as S(b) = S0[(1−f)exp(−bD) + fexp(−bD*)]. Fitting the biexponetial decay leads to the quantification of D, the true diffusion coefficient, D*, the pseudodiffusion coefficient, and f, the perfusion fraction. A nonlinear least squares fit and two segmented monoexponential models were used to derive the values for D, D*,‘and f. In the segmented approach b = 200 s/mm{sup 2} was used as the cut-off value for calculation of D. DW-MRI's of a rectum cancer patient were acquired before chemotherapy, before radiation therapy (RT), and 4 weeks into RT and were investigated as an example case. Results: Mean ADC for the tumor drawn on the DWI cases was 0.93, 1.0 and 1.13 10{sup −3}×mm{sup 2}/s before chemotherapy, before RT and 4 weeks into RT. The mean (D.10{sup −3} × mm{sup 2}/s, D* 10{sup −3} × mm{sup 2}/s, and f %) based on biexponential fit was (0.67, 18.6, and 27.2%), (0.72, 17.7, and 28.9%) and (0.83,15.1, and 30.7%) at these time points. The mean (D, D* f) based on segmented fit was (0.72, 10.5, and 12.1%), (0.72, 8.2, and 17.4%) and (.82, 8.1, 16.5%) Conclusion: ADC values are typically higher than true diffusion coefficients. For tumors with significant perfusion effect, ADC should be analyzed at higher b-values or separated from the perfusion component. Biexponential fit overestimates the perfusion fraction because of increased sensitivity to noise at low b-values.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

FY18Q2 Quarterly Report: Radiation Enhanced Diffusion of Ag, Ag-Pd, Eu, and Sr in Neutron Irradiated PyC/SiC Diffusion Couples

Obtaining accurate diffusion kinetics in materials representative of those found in tristructural-isotopic (TRISO) coated particle fuel is needed to predict the diffusive release of fission products in reactor. Planar diffusion couples with representative pyrocarbon (PyC) and silicon carbide (SiC) layers are being produced using the same fluidized-bed chemical vapor deposition (FBCVD) technology used to produce TRISO particles from the first irradiation experiment of the Advanced Gas Reactor (AGR) Fuel Qualification and Development Program. The layer properties of the planar diffusion couples are tailored to meet the specified PyC density and microstructure of the SiC layer as defined by the AGR program. The influence of these variables on diffusion is also being explored by producing PyC and SiC variants.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1987

Shallow n(+) diffusion into InP by an open-tube diffusion technique

Very shallow n(+) layers have been obtained in InP by using gallium sulfide as a source for sulfur diffusion, and chemically vapor-deposited SiO2 as a cap. Diffusions were carried out from 585 to 725 C in an open-tube system with a nitrogen ambient. The doping profile of sulfur in InP is estimated to be of the complementary error function type with a surface concentration of 5.6 x 10 to the 18th/cc and a diffusion constant of 1.1 x 10 to the -14th sq cm/s at 670 C. Diodes made on n(+)-p junctions obtained by this diffusion technique show ideality factors close to unity and saturation current densities as low as 3.4 x 10 to the -15th A/sq cm, signifying the presence of a defect-free junction. These diffusions, with junction depths in the 400-700 A range, are ideal for solar cell applications.

Ghandhi, Sorab K.↗
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.↗
NASA NTRS1990

[NASA/DOD Aerospace Knowledge Diffusion Research Project. Paper 7:] The NASA/DOD Aerospace Knowledge Diffusion Research Project: The DOD perspective

This project will provide descriptive and analytical data regarding the flow of STI at the individual, organizational, national, and international levels. It will examine both the channels used to communicate information and the social system of the aerospace knowledge diffusion process. Results of the project should provide useful information to R and D managers, information managers, and others concerned with improving access to and use of STI. Objectives include: (1) understanding the aerospace knowledge diffusion process at the individual, organizational, and national levels, placing particular emphasis on the diffusion of Federally funded aerospace STI; (2) understanding the international aerospace knowledge diffusion process at the individual and organizational levels, placing particular emphasis on the systems used to diffuse the results of Federally funded aerospace STI; (3) understanding the roles NASA/DoD technical report and aerospace librarians play in the transfer and use of knowledge derived from Federally funded aerospace R and D; (4) achieving recognition and acceptance within NASA, DoD and throughout the aerospace community that STI is a valuable strategic resource for innovation, problem solving, and productivity; and (5) providing results that can be used to optimize the effectiveness and efficiency of the Federal STI aerospace transfer system and exchange mechanism.

Pinelli, Thomas E.↗
NASA NTRS1996

The Influence of Spatial Variations of Diffusion Length on Charge Collected by Diffusion from Ion Tracks

Charge collected by diffusion from ion tracks in a semiconductor substrate may be influenced by the substrate diffusion length, which is related to recombination losses. A theoretical analysis shows that, excluding some extreme cases, charge collection is insensitive to spatial variations in the diffusion length funciton, so it is possible to define an effective diffusion length having the property that collected charge can be approximated by assuming a uniform diffusion length equal to this effective value.

SRAMs epi SRAMs ion tracks charge collection↗
DOE OSTI2014

Complex statistics and diffusion in nonlinear disordered particle chains

We investigate dynamically and statistically diffusive motion in a Klein-Gordon particle chain in the presence of disorder. In particular, we examine a low energy (subdiffusive) and a higher energy (self-trapping) case and verify that subdiffusive spreading is always observed. We then carry out a statistical analysis of the motion, in both cases, in the sense of the Central Limit Theorem and present evidence of different chaos behaviors, for various groups of particles. Integrating the equations of motion for times as long as 10{sup 9}, our probability distribution functions always tend to Gaussians and show that the dynamics does not relax onto a quasi-periodic Kolmogorov-Arnold-Moser torus and that diffusion continues to spread chaotically for arbitrarily long times.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

On the enhancement of Er{sup 3+} diffusion in LiNbO{sub 3} crystals by Er{sup 3+}/Ti{sup 4+} co-diffusion

Highlights: • Enhancement of the diffusion of erbium ions (Er{sup 3+}) in lithium niobate crystals. • Incoherence on published results lead to need for systematic revision of literature. • Further insight into the topic of co-diffusion of Er{sup 3+}/Ti{sup 4+} ions into LiNbO{sub 3}. - Abstract: After carrying out a revision of the literature on the enhancement of Er{sup 3+} diffusion in LiNbO{sub 3} crystals by Er{sup 3+}/Ti{sup 4+} co-diffusion and analyzing our own experimental results, we conclude that no reproducible results were reported, meaning that further research on this subject is necessary.

36 MATERIALS SCIENCE↗