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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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113 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

Developing Glassy Magnets from Simulated Composition of Martian Soil for Exploration Applications

The long-term exploration goals of NASA include developing human habitation on Mars and conducting scientific investigations on Mars and other planetary bodies. In situ resource processing is a key objective in this area. We focus on the possibility of making magnetic glasses in situ for potential applications development. The paper will focus on ongoing work at NASA Marshall Space Flight Center on making magnetic glass from Mars soil simulants and its characterization. Analysis of the glass morphology, strength, chemistry and resulting magnetic properties will provide a fundamental understanding of the synthesized material that can be used for potential applications development. in an effort to characterize the magnetic properties of the Mars glasses, a series of tests were performed at NASA MSFC. Preliminary tests indicated that the glasses were attracted to a magnet and also had a small amount of residual magnetism. They were opaque (almost black in color). As the first step, a sample of Mars 1 glass (approx.1 mm x 1 mm x 5 mm length) was machined, weighed and its hysteresis curve was measured using a Vibration Sample Magnetometer (VSM). Next, a small furnace was designed and built and the sample was baked in a graphite (reducing agent) crucible at 800 C in an Argon atmosphere for 3 hours in the presence of a uniform, transverse (transverse to the 5mm length of the sample) magnetic field of 0.37 Tesla. The treated sample showed reddening on the outside and showed substantially increased residual magnetism. This sample was again analyzed in the VSM. The data clearly showed that some chemical change occurred during the heat treatment (color change) and that both the glasses have useful magnetic properties. Although no orientation effects of the magnetic field were considered, the data showed the following: 1. Both glass samples are primarily soft magnets and display ferromagnetic behavior (hysteresis, saturation, etc.) 2. The treated glass has improved saturation magnetism (order of magnitude increase), retentivity (factor of 6 increase) and susceptibility (order of magnitude increase) compared to the untreated glass 3. The untreated sample has higher coercivity (approx.50% that of Nickel) than the treated sample 4. Both samples have similar energy density. Results from a systematic study to quantify the effects of processing conditions such as heat treatment, atmosphere, containerless processing (by electrostatic levitation), and applications of external magnetic fields of different strengths will be discussed. Efforts on optimizing the magnetic properties of the product and the feasibility of using it for a couple of specific magnetic applications such as heat generation using an ac field and for electro forming will also be covered. The latter is an in situ manufacturing technique being studied for in-space fabrication applications at MSFC.

Ramachandran, N.↗
DOE OSTI2022

Atomically precise control of rotational dynamics in charged rare-earth complexes on a metal surface

Abstract Complexes containing rare-earth ions attract great attention for their technological applications ranging from spintronic devices to quantum information science. While charged rare-earth coordination complexes are ubiquitous in solution, they are challenging to form on materials surfaces that would allow investigations for potential solid-state applications. Here we report formation and atomically precise manipulation of rare-earth complexes on a gold surface. Although they are composed of multiple units held together by electrostatic interactions, the entire complex rotates as a single unit when electrical energy is supplied from a scanning tunneling microscope tip. Despite the hexagonal symmetry of the gold surface, a counterion at the side of the complex guides precise three-fold rotations and 100% control of their rotational directions is achieved using a negative electric field from the scanning probe tip. This work demonstrates that counterions can be used to control dynamics of rare-earth complexes on materials surfaces for quantum and nanomechanical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials

Intermolecular interactions are critical to many chemical phenomena, but their accurate computation using ab initio methods is often limited by computational cost. The recent emergence of machine learning (ML) potentials may be a promising alternative. Useful ML models should not only estimate accurate interaction energies but also predict smooth and asymptotically correct potential energy surfaces. However, existing ML models are not guaranteed to obey these constraints. Indeed, systemic deficiencies are apparent in the predictions of our previous hydrogen-bond model as well as the popular ANI-1X model, which we attribute to the use of an atomic energy partition. As a solution, we propose an alternative atomic-pairwise framework specifically for intermolecular ML potentials, and we introduce AP-Net—a neural network model for interaction energies. The AP-Net model is developed using this physically motivated atomic-pairwise paradigm and also exploits the interpretability of symmetry adapted perturbation theory (SAPT). We show that in contrast to other models, AP-Net produces smooth, physically meaningful intermolecular potentials exhibiting correct asymptotic behavior. Initially trained on only a limited number of mostly hydrogen-bonded dimers, AP-Net makes accurate predictions across the chemically diverse S66x8 dataset, demonstrating significant transferability. On a test set including experimental hydrogen-bonded dimers, AP-Net predicts total interaction energies with a mean absolute error of 0.37 kcal mol−1, reducing errors by a factor of 2–5 across SAPT components from previous neural network potentials. The pairwise interaction energies of the model are physically interpretable, and an investigation of predicted electrostatic energies suggests that the model “learns” the physics of hydrogen-bonded interactions.

Glick, Zachary L. (ORCID:0000000309002849)↗
DOE OSTI2021

Toward Decoding the Relationship between Domain Structure and Functionality in Ferroelectrics via Hidden Latent Variables

Polarization switching mechanisms in ferroelectric materials are fundamentally linked to local domain structure and the presence of the structural defects, which both can act as nucleation and pinning centers and create local electrostatic and mechanical depolarization fields affecting wall dynamics. However, the general correlative mechanisms between domain structure and polarization dynamics are only weakly explored, precluding insight into the associated physical mechanisms. In this work, the correlation between local domain structures and switching behavior in ferroelectric materials is explored using convolutional encoder–decoder networks, enabling image to spectral (im2spec) and spectral to image (spec2im) translations via encoding of latent variables. The latter reflect the assumption that the relationship between domain structure and polarization switching is parsimonious, i.e., is based upon a small number of local mechanisms. The analysis of latent variables distributions and their real-space representations provides insight into the predictability of the local switching behavior and hence associated physical mechanisms. We further pose that the regions where these correlative relationships are violated, i.e., predictability of the polarization dynamics from domain structure is reduced, represent the obvious target for detailed studies, e.g., in the context of automated experiments. This approach provides a workflow to establish the presence of correlation between local spectral responses and local structure and can be universally applied to spectral imaging techniques such as piezoresponse force microscopy (PFM), scanning tunneling microscopy (STM) and spectroscopy, and electron energy loss spectroscopy (EELS) in scanning transmission electron microscopy (STEM).

36 MATERIALS SCIENCE↗
DOE OSTI2024

Interacting dust grains in complex plasmas: Ion wake formation and the electric potential

Dust grains have been used as minimally invasive probes to determine plasma parameters including the plasma density, temperature, and electric field in a plasma discharge. However, the dust grains in a plasma generate local potential disturbances due to the collection of charge and the subsequent electrostatic interactions between the dust and charged plasma particles. Dust grains in close proximity to one another exhibit interesting non-reciprocal interactions and self-organize into structures such as one-dimensional filamentary chains, two-dimensional “zigzags,” and three-dimensional helices, among others. The formation of these structures suggests that although the dust grains may be less invasive than traditional plasma probes, the disturbance to the local plasma environment introduced by dust grains is non-trivial. Commonly used analytic forms of the electric potential describing complex plasmas have failed to resolve the near-dust region, and as a result are insufficient to provide insight about the formation of complex dust structures. Here, we use an N-body simulation to compute the electric potential from ion densities near various dust grain configurations. We provide an alternative description to the standard analytic model for the electric potential of dust and ion wakes based on a Gaussian shaped cloud of ions. The electric potential obtained from simulations is used to identify minimum energy configurations for two and three dust grains. It is further demonstrated that the minimum potential region identified for N dust grains and their associated ion wakes does not predict the minimum-energy configuration of N + 1 dust grains.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗