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This is FY25 Tritium Science Project report. This report explored the diffusion pathways of 3 H across Ni/NiZr-alloy layer/Zircaloy-4 interfaces under different conditions by including impurities such as Sn and defects such as Zr vacancy in the Zircaloy-4 substrate.
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The incorporation of transition metals into nuclear fuel has gained attention both to improve fuel properties and as a possible nuclear forensics tool. Recent experimental studies by Ulrich et al. and Adorno Lopes et al. have investigated Ni and Fe as candidate transition metal dopants for potential nuclear forensics purposes and found that there is minimal alteration to key UO 2 fuel properties. In the present work, we performed density functional theory (DFT) investigations into possible defect structures for Ni and Fe incorporation. The dynamic stability of these defect structures was validated by calculating the phonon density of states. We found that transition metal incorporation likely occurs via substitution at U sites in the fluorite crystal structure with a nearby O vacancy for charge-balancing, which agrees with experimentally proposed structures. Additionally, this defect structure does not cause long-range alterations to the crystal parameters—an important consideration for use as a nuclear fuel taggant. Future needed work involves computational investigation of additional defect concentrations using larger supercells, additional transition metal charge states, and thermal effects. Such investigations can be carried forward into sintering models for a more complete understanding of the suitability of Ni and Fe as fuel taggants.
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Using density functional theory (DFT) and scanning tunneling microscopy (STM), the intrinsic point defects, formation energy, and electronic structure of 1T-TiS2 were investigated. Defect systems include single-atom vacancies, interstitial and adatom additions, and direct atomic substitution. Using a collective approach for analyzing realistic systems for point defect investigation, we provide a more straightforward comparison to the experimental measurements, reproducing more realistic environmental conditions related to thin film growth. STM images are compared to computationally simulated electron density images to identify specific geometries that result from favorable point defects. DFT suggests that titanium interstitials are the most energetically favorable intrinsic defect, and sulfur vacancies are more likely to form than titanium vacancies within this realistic analysis, which is in agreement with STM data. A pristine, stoichiometric monolayer system is calculated to have a direct band gap of 0.422 eV, which varies based on local point defects. Local semiconducting-to-metallic electronic transitions are predicted to occur based on the presence of Ti interstitials.
The level of Doppler noise (DN) expected from solar wind (SW) density fluctuations (DF) is derived beginning with the expression for refractive index variations. The calculation takes account of up and downlink paths and of the method actually used to produce the DN values. The usual assumptions that the DF are frozen in, that the large-scale radial variation can be separated from the DF, that the DF power spectrum is a power law with outer scale k sub 0 and that the DF are homogeneous on scales less than 2c delta t, delta t = sample time, are made. The result agrees quite well with previous observations of DN. Corrections for the finite number of points used in the actual algorithm are discussed.
The principles of Nickel-Cadmium and Nickel-Hydrogen spacecraft battery models are discussed. The Ni-Cd battery model includes two phase positive electrode and its predictions are very close to actual data. But the Ni-H2 battery model predictions (without the two phase positive electrode) are unacceptable even though the model is operational. Both models run on UNIX and Macintosh computers.
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We report here on the predicted impact of species such as ice-water, CO2, CH4, and NH3, on oxidized titanium, as well as HC species on diamond surfaces. These simulations provide the dynamics of product distributions during and after a hypervelocity impact event, ionization fractions, and dissociation probabilities for the various species of interest as a function of impact velocity (energy). We are using these results to determine the relevance of the fragmentation process to Cassini INMS results, and to quantify its effects on the observed spectra.
The physics of HRTEM image formation and electron diffraction of SWCNT in a polymer matrix were investigated theoretically on the basis of the multislice method, and the optics of a FEG Super TWIN Philips CM 200 TEM operated at 80 kV. The effect of nanocomposite thickness on both image contrast and typical electron diffraction reflections of nanofillers were explored. The implications of the results on the experimental applicability to study dispersion, chirality and diameter of nanofillers are discussed.
We present a model that quantifies the magnitude of the ion-acoustic turbulence (IAT) in the plume of hollow cathodes and its effect on the resistivity and ion heating. The model takes the form of a partial differential equation (PDE) that can be solved concurrently with the equations of motion for a partially ionized plasma already included in our numerical code for the simulation of the plasma discharge in hollow cathodes, OrCa2D. We also determine that self-induced magnetic fields are not negligible in hollow cathodes operating at large discharge currents and implement in our code Ampere’s law and modifications to Ohm’s law that account for this effect. Numerical simulations that employed these models show large improvements in our agreement with experimental measurements with respect to a previous model, which assumed complete saturation of the IAT and did not account for the growth stage of the waves. In particular, the model is able to accurately predict the location and magnitude of the maximum resitivity to the electron current along the cathode centerline.
Self-consistent expressions are derived for the impact of ion acoustic turbulence (IAT) on the fluid properties of electrons and ions in the plume of a hollow cathode. This instability is believed to have a dominant role in the plasmadynamics in this region. The random phase approximation is applied to the perturbed Boltzmann equation to determine the effective drag and heating of the plasma species induced by the IAT. These driving terms are then incorporated into momentum and energy fluid equations for the ions and electrons. A fluid-like relation governing the evolution of the total IAT wave energy density is also presented. The physical significance of the IAT-based terms is discussed in the context of energy and momentum conservation, and a path forward is outlined for implementing the effects of IAT in the fluid-based model in Part II.
We have developed a physics-based model based on a pseudo-particle description of the electron cyclotron drift instability. A key improvement of the model with respect to previous work is that linear theory is not applied in the event of wave saturation and deviations of electrons or ions from a Maxwellian distribution function. In the acceleration region, the anomalous collision frequency is computed as the minimum value necessary to prevent the electron drift velocity from exceeding the thermal velocity. A functional based on the electron equilibration time is defined to control the transition from high to low resistivity regions. The model was previously applied to a single Hall thruster at its nominal operating condition, showing promising results that captured accurately the location of the thruster’s acceleration region. In this paper, we extend the use of this firstprinciples models to two additional thrusters, also considering multiple operating conditions for each of them. Numerical results are compared to experimental measurements obtained with non-invasive laser induced fluorescence. In general, the agreement between experiments and simulations is good. The model is able to predict the location of the acceleration region for all cases. We observe however that fine details, such as changes in the plasma potential gradient within the acceleration regions, are not captured. The model is also insensitive to changes in the magnetic field strength while experiments show that small shifts in location (of less than 5% of the acceleration channel length) occur. We plan to address the weaknesses of our method with the help of physical insight gained from kinetic simulations of the acceleration region.
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Shape memory alloys (SMAs) can remember and recover their original shapes upon heating due to the existence of a reversible martensitic transition (MT) between the high-temperature austenite (A) and low-temperature martensite (M) phases. The martensitic transition temperature (MTT) is a crucial characteristic of an SMA. SMAs have a wide range of potential applications in aerospace, civil engineering, bioengineering, etc., but their operating temperatures are limited by the available SMAs. MTT can be tuned by alloying a binary with other metals, and the multicomponent NiTi-based SMAs have attracted tremendous research efforts recently. It is not efficient to employ the trial-and-error method alone due to the dramatically increased complexity and possibilities in compositions, and thus reliable theory and accurate computations play an indispensable role in creating SMAs with desirable properties.
The removal of atmospheric CO2 from a spacecraft is of particular importance to NASA’s mission, and is an area of continual study and technological advancement. One of the more recent advancements has been with reusable sorbents being regenerated with a combination of heat and vacuum. One such technology is the Thermal Amine Scrubber (TAS) flight experiment on the ISS, though several others are currently flying or preparing to fly. A model was created of the TAS to predict chemical performance, using fundamental chemistry and physics based on principles rather than empirical relations. Since the physical laws are true across all conditions, such a model enables greater model accuracy outside the bounds of test data, and allows for virtual testing of the hardware at conditions that are prohibitively difficult or expensive to actually test. This paper details the model’s development, operation, and correlation to data from the flight unit. The model is then compared to a data set taken from the flight unit under different flow, CO2 partial pressure, and bed configuration conditions, resulting in only a 2% error. The equations and principles laid forth in this paper are applicable to a wide range of thermally regenerated sorbents, and additional models of a similar nature would allow for potentially the most straightforward and direct method of comparison of technologies available to date.
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