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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 OSTI2018

Nb3Sn growth on niobium in vapor diffusion process and its application to large RF surface

Nb3Sn-coated SRF cavities can potentially achieve superior performance in terms of quality factor, accelerating gradient, and operating temperature. Tin vapor diffusion process of Nb3Sn coating on Nb is a simple, yet efficacious technique to fabricate Nb3Sn-coated SRF cavities. The process comprises two¬ steps: ?nucleation? followed by ?deposition?. The crucible with Sn/SnCl2 and the substrate at a constant temperature of about 500 °C for several hours is the ?nucleation?; the crucible and the substrate at a constant temperature, typically, above 1000 °C is the ?deposition? step. Using custom-built sample coating chamber, we have coated over a hundred samples to systematically study the vapor diffusion process under varying process conditions and at different stages of the coating process. The surfaces, thus obtained, were investigated with surface studies techniques, such as SEM/EDS, AFM, XPS, SAM, SIMS, EBSD and TEM. Based on the experimental results, we will discuss nucleation and growth of Nb3Sn coating during vapor diffusion process.

Pudasaini, Uttar↗
DOE OSTI2018

Coercivity enhancement in heavy rare earth-free NdFeB magnets by grain boundary diffusion process

Grain boundary diffusion of a Pr 3 (Co,Cu) eutectic alloy has been performed for coercivity enhancement on Nd-lean Nd 10 Fe 84 B 6 nanocrystalline ribbons. The coercivity increases from 0.5 T to 2.5 T after 6 h of infiltration at 600 °C. High resolution electron microscopy and energy dispersive X-ray spectroscopy show that the excess α-Fe present in the initial samples diminishes during infiltration, giving rise to the formation of a Rare Earth-rich RE-Fe inter-boundary phase and a layer of (Nd,Pr) 2 Fe 14 B close to the surface of the hard magnetic grains. Such a microstructure favours the coercivity by increasing the nucleation field for reversal magnetization and providing magnetically isolated/decoupled hard grains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

On Integral of a Semi-Markov Diffusion Process

Let (X(t)) (t ≥ 0) be a semi-Markov diffusion process. The process (J(T )) (T ≥ 0) equal to the integral of (X(t)) on interval [0, T ) is studied. The relation between one-dimensional differential equation of the second order of elliptical type and asymptotics of a solution to Dirichlet problem on an interval with length tending to zero is established. This relation is used to derive a differential equation for the Laplace transform of the semi-Markov generating function of the process (J(t)).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Atomic scale analysis of Nb3Sn on Nb prepared by a vapor-diffusion process for superconducting radiofrequency cavity applications

We report an atomic-scale analysis of the microstructure of Nb3Sn coating on Nb prepared by vapor diffusion process for superconducting radiofrequency (SRF) cavity application using transmission electron microscopy (TEM). Epitaxial growth of Nb3Sn on the Nb substrate is found and four types of orientation relationships at the Nb3Sn/Nb interface are identified by electron diffraction or high-resolution scanning transmission electron microscopy (STEM) analysis. Thin Nb3Sn grains are observed in regions with low Sn flux and they have the specific orientation relationship, Nb3Sn (1-20)//Nb (-111) and Nb3Sn (002)//Nb (0-11). The Nb3Sn/Nb interface of thin grains had a large lattice mismatch, 12.3 at.%, and a high density of misfit dislocations was observed by HR-STEM. Based on our microstructural analysis of the thin grains, we conclude that the thin regions are probably a result of a slow interfacial reaction with this particular orientation relationship at the interface. The Sn-deficient regions are seen to form initially at the Nb3Sn/Nb interface and remain in the grains due to the slow diffusion of Sn in bulk Nb3Sn. The formation of Sn-deficient regions and the effects of strain and interfacial energies on the formation of Sn-deficient regions at various interfaces were also estimated by first-principle calculation. The finding of orientation relationships at the Nb3Sn/Nb interface provides important information about the formation of defects in Nb3Sn coatings such as large thin regions, Sn-deficient regions, which are critical to the performance of Nb3Sn superconducting radiofrequency cavities for accelerators.

43 PARTICLE ACCELERATORS↗
DOE OSTI2019

Growth of Nb 3 Sn coating in tin vapor-diffusion process

The potential of Nb 3 Sn for superconducting radio frequency (SRF) cavities is widely recognized and renewed R&D efforts continue to bring new insights about the material's structure and properties. Here, we have systematically coated niobium with Nb 3 Sn for different durations, and several of them were coated over ("overcoat") multiple times, to elucidate the growth kinetics of Nb 3 Sn during tin vapor diffusion process. Analysis of coated samples is consistent with the model in which tin diffuses via grain boundaries to the Nb 3 Sn-Nb interface, where the growth of Nb 3 Sn into the Nb bulk takes place. Similar scaling laws were found for Nb 3 Sn grain growth and layer thickness. Non-parabolic layer growth is consistent with significant grain growth, which reduces the number of Sn transport channels. Examination of patchy region in Nb 3 Sn coating, revealing large single crystalline grains, points to impeded Nb 3 Sn layer growth due to low grain boundary density, resulting in a significantly thinner coating in those areas.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Transformation of TiN to TiNO Films via In-Situ Temperature-Dependent Oxygen Diffusion Process and Their Electrochemical Behavior

Titanium oxynitride (TiNO) thin films represent a multifaceted material system applicable in diverse fields, including energy storage, solar cells, sensors, protective coatings, and electrocatalysis. This study reports the synthesis of TiNO thin films grown at different substrate temperatures using pulsed laser deposition. A comprehensive structural investigation was conducted by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Non-Rutherford backscattering spectrometry (N-RBS), and X-ray absorption spectroscopy (XAS), which facilitated a detailed analysis that determined the phase, composition, and crystallinity of the films. Structural control was achieved via temperature-dependent oxygen in-diffusion, nitrogen out-diffusion, and the nucleation growth process related to adatom mobility. The XPS analysis indicates that the TiNO films consist of heterogeneous mixtures of TiN, TiNO, and TiO2 phases with temperature-dependent relative abundances. The correlation between the structure and electrochemical behavior of the thin films was examined. The TiNO films with relatively higher N/O ratio, meaning less oxidized, were more electrochemically active than the films with lower N/O ratio, i.e., more oxidized films. Films with higher oxidation levels demonstrated enhanced crystallinity and greater stability under electrochemical polarization. These findings demonstrate the importance of substrate temperature control in tailoring the properties of TiNO film, which is a fundamental part of designing and optimizing an efficient electrode material.

Cherono, Sheilah↗
DOE OSTI2018

Microscopic diffusion processes measured in living planarians

Living planarian flatworms were probed using quasielastic neutron scattering to measure, on the pico-to-nanosecond time scale and nanometer length scale, microscopic diffusion of water and cell constituents in the planarians. Measurable microscopic diffusivities were surprisingly well defined in such a complex system as living animals. The overall variation in the microscopic diffusivity of cell constituents was found to be far lower than the variation in the microscopic diffusivity of water in planarians in a temperature range of 284.5 to 304.1K.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Optimizing radiotherapy protocols using computer automata to model tumour cell death as a function of oxygen diffusion processes

The concept of hypofractionation is gaining momentum in radiation oncology centres, enabled by recent advances in radiotherapy apparatus. The gain of efficacy of this innovative treatment must be defined. We present a computer model based on translational murine data for in silico testing and optimization of various radiotherapy protocols with respect to tumour resistance and the microenvironment heterogeneity. This model combines automata approaches with image processing algorithms to simulate the cellular response of tumours exposed to ionizing radiation, modelling the alteration of oxygen permeabilization in blood vessels against repeated doses, and introducing mitotic catastrophe (as opposed to arbitrary delayed cell-death) as a means of modelling radiation-induced cell death. Published data describing cell death in vitro as well as tumour oxygenation in vivo are used to inform parameters. Our model is validated by comparing simulations to in vivo data obtained from the radiation treatment of mice transplanted with human prostate tumours. We then predict the efficacy of untested hypofractionation protocols, hypothesizing that tumour control can be optimized by adjusting daily radiation dosage as a function of the degree of hypoxia in the tumour environment. Further biological refinement of this tool will permit the rapid development of more sophisticated strategies for radiotherapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Effect of nickel on point defects diffusion in Fe – Ni alloys

Iron-Nickel alloys are perspective alloys as nuclear energy structural materials because of their good radiation damage tolerance and mechanical properties. Understanding of experimentally observed features such as the effect of Ni content to radiation defects evolution is essential for developing predictive models of radiation. Recently an atomic-scale modelling study has revealed one particular mechanism of Ni effect related to the reduced mobility of clusters of interstitial atoms in Fe-Ni alloys. In this paper we present results of the microsecond-scale molecular dynamics study of point defects, i.e. vacancies and self-interstitial atoms, diffusion in Fe-Ni alloys. It is found that the addition of Ni atoms affects diffusion processes: diffusion of vacancies is enhanced in the presence of Ni, whereas diffusion of interstitials is reduced and these effects increase at high Ni concentration and low temperature. As a result, the role of Ni solutes in radiation damage evolution in Fe-Ni alloys is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Quantitative soil zymography: Mechanisms, processes of substrate and enzyme diffusion in porous media

Soil membrane zymography enables 2D mapping of enzyme activities on the surface of soil samples. The method is according to diffusion of components of enzymatically-mediated reactions to/from membrane, and, hence, reflects the distribution of enzyme activities at the intact soil surface. Zymography has been already successfully implemented in numerous soil ecology applications. Here we identify two methodological aspects for further improvement and expansion of the method at micro and macro scales: first, accounting for the area of contact between the soil surface and the zymography membranes and, second, accounting for diffusion effects during the zymography procedure. We tested three methods, namely, laser-scanning, staining with a fluorescent product (e.g. MUF: 4-methylumbelliferone), and X-ray computed micro-tomography, for assessing the area of the soil surface in contact with the membranes. We quantified diffusion of MUF, enzymes and substrate between the substrate-saturated membrane and soil as well as diffusion processes during membrane zymography via HP2 software. Diffusion of the substrate from the membrane and of the MUF-product to the membrane was detected, while there were no clear evidence of enzyme diffusion to/in the membrane. According to the model simulations, the enzyme activities detected via 2D zymography probably represent only a small portion, about 20%, of the actual reactions within the soil volume that is in both direct contact and in hydrological contact with zymography membranes. This is a result of omnidirectional diffusion of reaction products. The membrane contact with the soil surface estimated by three methods ranged from 3.4 to 36.5% further signifying that only a fraction of enzymes activity is detectable in a course of 2D soil zymography.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Probing the oxidation kinetics of small permalloy particles

The oxidation of permalloys is important to apply in a wide range. The oxidation and diffusion mechanisms of small permalloy particles with different Fe content are studied by using thermal gravimetric analysis (TGA) and microstructure characterizations. Fe{sub 2}O{sub 3}/(Ni, Fe){sub 3}O{sub 4} plays a key role in the morphology evolution and diffusion mechanisms of small NiFe particles upon oxidation. The activation energies of grain boundary diffusion for the NiFe alloys increase from 141 kJ/mol to 208 kJ/mol as the Fe content increases from 0 to ~50 wt%. We have developed a diffusion process resolved temperature programed oxidation (PR-TPO) analysis method. Three diffusion mechanisms have been recognized by using this method: In addition to the grain boundary diffusion and lattice diffusion, our TGA analysis suggests that the phase conversion from Fe{sub 2}O{sub 3} to (Ni, Fe){sub 3}O{sub 4} induces diffusion change and affects the diffusion process at the intermediate temperature. Relevant oxidation kinetics and diffusion mechanisms are discussed. - Graphical abstract: The oxidation mechanisms of small Permalloy particles with different Fe content is studied by using thermal gravimetric analysis (TGA) and microstructure characterizations. The activation energies of grain boundary diffusion for the NiFe alloys increases from 140 kJ/mol to 208 kJ/mol as the Fe content increases from 0 to 50 wt% as determined by TGA. We have developed a diffusion process resolved temperature programed oxidation (DPR-TPO) analysis method, and three diffusion mechanisms have been recognized by using this method: In addition to the well-known grain boundary diffusion and lattice diffusion, we found that the phase conversion from Fe{sub 2}O{sub 3} to (Ni, Fe){sub 3}O{sub 4} will induce diffusion changes and affect the diffusion process at the intermediate temperature. The diffusion processes can be characterized by the corresponding characteristic peak temperatures in temperature programmed oxidation (TPO) analysis. This work not only give insight knowledge about the oxidation and diffusion processes of small permalloy particles, but also, provides a useful tool for analyzing solid-gas reactions of other materials. - Highlights: • The oxidation kinetics of small NiFe particles were studied by using thermoanalysis. • Grain boundary, lattice, and phase conversion induced diffusions were recognized. • The activation energy of oxidation increases with the Fe content in the alloy. • Each diffusion process corresponds to a characteristic temperature in TPO analysis. • NiFe alloys with ~5–10 wt% Fe content have the lowest oxidation rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Code for the manuscript titled "Blackout Diffusion: Generative Diffusion Models in Discrete-State Spaces"

We would like to disclose two scripts, written in Jupyter notebook, in which we implement the "Blackout Diffusion Process" described in the manuscript "Blackout Diffusion: Generative Diffusion Models in Discrete-State Spaces" (LA-UR-23-20509), to be submitted to the International Conference of Machine Learning (ICML). The abstract of the manuscript is append below. == Typical generative diffusion models rely on a Gaussian diffusion process for training the backward transformations, which can then be used generate samples from Gaussian noise. However, real world data often takes place in discrete-state spaces, which occur in many scientific applications. Here, we develop a theoretical formulation for arbitrary discrete-state Markov processes in the forward diffusion process. We relate the theory to the existing continuous-state Gaussian diffusion and identify the corresponding reverse-time stochastic process and score function in the continuous-time setting, and the reverse-time mapping in the discrete-time setting. As an example of this framework, we introduce "Blackout Diffusion", which learns to produce samples from an empty image instead of from noise. Numerical experiments on the CIFAR-10 dataset confirm the feasibility of generative diffusion modeling in a discrete space. Generalizing from specific (Gaussian) forward processes to a more general framework also sheds light on how to interpret generative diffusion models and their mathematical structure, which we comment on.

Lin, Yen Ting↗