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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Charges on a suspended silicon nitride membrane under a high-energy electron beam

Thin silicon nitride (SiN x ) membranes are widely used in gas and liquid phase transmission electron microscopy (TEM) and as phase plates to enhance imaging contrast. SiN x contains trap sites for both positive and negative charges, which can be manipulated by high-energy electron irradiation, external potential biasing, or light exposure. Charge accumulation on the membrane can significantly affect in situ TEM processes, including chemical and electrochemical reactions, nanoparticle dynamics, and catalytic activity, or introduce unwanted phase shifts when used as a phase plate. Here, in this study, charge accumulation on suspended SiN x membranes was investigated using off-axis electron holography combined with model-free charge analysis, supported by custom finite element analysis (FEA) simulations. An average residual positive charge density of approximately 2.8 × 10 −4 C m −2 was measured. Localized and stable regions of both positive and negative charges were identified on the membrane. The global positive and localized positive/negative charges give rise to strong electric fields and electroosmotic slip velocities at the membrane surface, which are sufficient to induce non-Brownian particle behavior and directional fluid flow, offering a physical explanation for previously observed anomalies in particle dynamics, nucleation, and growth during gas and liquid phase TEM experiments. These results provide a benchmark for understanding charge behavior at SiNx interfaces in gas and liquid phase TEM. Furthermore, the FEA simulations establish a framework for future investigations into charge distribution, electrostatic potentials, and electrical double layers at solid–liquid interfaces, particularly in complex geometries and chemically dynamic environments.

Suspended silicon↗
DOE OSTI2017

Origin of 6-fold coordinated aluminum at (010)-type pyrophyllite edges

To better understand the aqueous chemical reactivity of clay mineral edges we explored the relationships between hydration and the structure of (010)-type edges of pyrophyllite. In particular, we used density functional theory and the quantum theory of atoms in molecules to evaluate the stability of 6-fold coordinated hydrated aluminum at the edge in terms of the electron density distribution. Geometrical optimization revealed an intra-edge hydrogen bond network between aluminol hydroxyls and water ligands completing the aluminum coordination shell. From the electron density isosurfaces one water ligand is not covalently bonded to aluminum. Bader charge analysis revealed that there is a small charge transfer between this water ligand and the aluminum that stabilizes its location, but which derives from the formation of the hydrogen bond network and not from Al-OH 2 interaction per se. To clarify which edge species make the most significant hydrogen bond to this water ligand, we evaluate Bader charges in edge systems including 5-fold coordinated aluminums with and without geometrical optimization. From this comparison the charge transfer is a combined result of charge transfer from the aluminum to aluminol hydroxyls and then from aluminol hydroxyls to OH 2 ligands. This suggests that the weakly bound water ligand in question, and more generally 6-fold hydrated edge Al coordination, is stabilized primarily by the hydrogen bond network which in turn leads to weak ionic attraction to the aluminum center itself. The finding highlights the importance of cooperative effects between solvent structure and the coordination of metal cations exposed at clay mineral edges.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Ionic versus metallic bonding in Al n Na m and Al n Mg m (m ≤ 3, n + m ≤ 15) clusters

First principles electronic structure studies on the ground state geometries, stability, and the electronic structure of Al n Na m and Al n Mg m (m ≤ 3, n + m ≤ 15) clusters have been carried out to examine the nature of bonding between Na or Mg and Al. Identifying whether the bonding is ionic or metallic in bulk materials is typically straightforward; however, in small clusters where quantum confinement is important, the nature of bonding may become unclear. Here, we have performed a critical analysis of the bonding in these bimetallic clusters using charge analysis, electrical dipole moments, hybridization of the atomic orbitals, the Laplacian of the charge density at the bond critical points, and the change in the bonding energy between neutral and anionic forms of the cluster. For Na n Al m clusters, we find that the Na binding is primarily ionic, while the bonding in Al n Mg m is primarily metallic. We find that the Mulliken population of the 3 p orbital of Na and Mg can provide a rapid assessment of the nature of bonding. We also find that the Hirshfeld charge and dipole moments are effective indicators, when placed in context. We found that the Laplacian of the charge density at the bond critical points can be misleading in identifying whether the bonding is ionic or metallic in small clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

The NASA Space Environments and Effects Program (SEE): Over a Decade of Useful Products for Spacecraft Designers and Operators

SEE program management originated at LaRC in the early 1990's but was transferred to MSFC in FY 1995 and has remained at Marshall since that time, SEE uses 5 technical working groups and NRA's (three since 1994) to achieve its technical objectives. The SEE vision is to develop and maintain a preeminent program in SPACE ENVIRONMENTS AND EFFECTS which provides a coordinated national focus for innovative technology development to support design, development, and operation of spacecraft systems that will accommodate or mitigate effects due to the presence of the space environment. In working toward that goal, SEE has produced, through the years, over 30 major Space Environments and Effects Models and Databases, over 75 major Space Environments and Effects Publications, a website that has had over 112,000 hits since its inception (http://see.msfc.nasa.gov/), distribution of physical products that amounts to over a total of over 260 product deliveries, sponsorship of the last four international Spacecraft Charging Technology Conferences (the major subject matter conference in the world), and sponsorship of numerous technical standards and guidelines in the Space Environments area. Among the recent popular SEE products are the Electric Propulsion Interactions Code (EPIC), the NASA/Air Force Spacecraft Charging Analysis Program (NASCAP-2K), the Interactive Spacecraft Charging Handbook, the Cosmic Ray Effects on Microelectronics Code (CREME 96), the Spacecraft Contamination and Materials Outgassing Effects Knowledge base (SCMOEK), and the Lunar E-Library.

Ferguson, Dale C.↗
DOE OSTI2016

Effect of Temperature on the Desorption of Lithium from Molybdenum(110) Surfaces: Implications for Fusion Reactor First Wall Materials

Determining the strength of Li binding to Mo is critical to assessing the survivability of Li as a potential first wall material in fusion reactors. Here, we present the results of a joint experimental and theoretical investigation into how Li desorbs from Mo(110) surfaces, based on what can be deduced from temperature-programmed desorption measurements and density functional theory (DFT). Li desorption peaks measured at temperatures ranging from 711 K (1 monolayer, ML) to 1030 K (0.04 ML), with corresponding desorption onsets from 489 to 878 K, follow a trend similar to predicted Gibbs free energies for Li adsorption. Bader charge analysis of DFT densities reveals that repulsive forces between neighboring positively charged Li atoms increase with coverage and thus reduce the bond strength between Mo and Li, thereby lowering the desorption temperature as the coverage increases. In addition, DFT predicts that Li desorbs at higher temperatures from a surface with vacancies than from a perfect surface, offering an explanation for the anomalously high desorption temperatures for the last Li to desorb from Mo(110). Analysis of simulated local densities of states indicates that the stronger binding to the defective surface is correlated with enhanced interaction between Li and Mo, involving the Li 2s electrons and not only the Mo 4d electrons as in the case of the pristine surface, but also the Mo 5s electrons in the case with surface vacancies. We suggest that steps and kinks present on the Mo(110) surface behave similarly and contribute to the high desorption temperatures. These findings imply that roughened Mo surfaces may strengthen Li film adhesion at higher temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Ab initio study of anisotropic mechanical properties of LiCoO{sub 2} during lithium intercalation and deintercalation process

The mechanical properties of Li{sub x}CoO{sub 2} under various Li concentrations and associated anisotropy have been systematically studied using the first principles method. During the lithium intercalation process, the Young's modulus, bulk modulus, shear modulus, and ultimate strength increase with increasing lithium concentration. Strong anisotropy of mechanical properties between a-axis and c-axis in Li{sub x}CoO{sub 2} is identified at low lithium concentrations, and the anisotropy decreases with increasing lithium concentration. The observed lithium concentration dependence and anisotropy are explained by analyzing the charge transfer using Bader charge analysis, bond order analysis, and bond strength by investigating partial density of states and charge density difference. With the decrease of Li concentration, the charge depletion in the bonding regions increases, indicating a weaker Co-O bond strength. Additionally, the Young's modulus, bulk modulus, shear modulus, and toughness are obtained by simulating ab initio tensile tests. From the simulated stress-strain curves, Li{sub x}CoO{sub 2} shows the highest toughness, which is in contraction with Pugh criterion prediction based on elastic properties only.

36 MATERIALS SCIENCE↗
DOE OSTI2016

DFT study of small fullerene dimer complexes C{sub 20}-N{sub m}@C{sub n} (m = 1-6 and n = 24, 28, 32, 36 and 40)

First principle calculations based on density functional theory were performed to calculate the structural and electronic properties of C{sub 20}-N{sub m}@C{sub n} dimer complexes. The calculated binding energies of the complexes formed are comparable to C{sub 60} dimer which ensures their stability. The bond lengths of these dimer complexes were found to be nearly same as pure complexes C{sub 20}-C{sub n}. Further, nitrogen (N) atoms were encapsulated inside the secondary cage (C{sub n}) of dimer complexes and the number of N atoms depends on diameter of the cage. The HOMO-LUMO gaps of new proposed complexes indicate the increase in gap as compared to pure complexes. Mulliken charge analysis of these complexes has been studied which shows the significant charge transfer from the N atoms to the secondary cage of these complexes. The study propose the formation of the new dimer complexes which are stable and are able to encapsulate atoms which are otherwise reactive in free space.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

An electronic origin to the oscillatory segregation behavior in Ni-Cr and other BCC defects in FCC metals

Ni-Cr alloys exhibit oscillatory segregation behaviors near low index surfaces, in which the preferred segregation species changes from Ni in the first layer to Cr in the second layer. In many dilute-alloy systems, this oscillatory pattern is attributed to the elastic release of stresses in the local lattice around the segregating solute or impurity atom. These stresses are mostly thought to originate from mismatches in the atomic size of the solute and host atoms. In Ni-Cr alloys, however, an appreciable mismatch in atomic size is not present, leading to questions about the origins of the oscillatory behavior in this alloy. Therefore, using density functional theory, we have modeled the segregation of a single Cr atom in the and surfaces of FCC Ni, an alloy which exhibits this oscillatory behavior. Using Bader charge analysis, we show that the negative energy correlates directly with the amount of charge on the Cr atom. As Ni atoms strip valence charge from the Cr, the Cr contracts slightly in size. The greatest contraction and highest positive charge for the Cr occurs when it is in the second layer of the surface where the system exhibits the oscillating negative segregation energy. We then find that this behavior persists in other alloy systems (Ag-Nb, Cu-Cr, Pt-Nb, and Pt-V), which exhibit similar atomic radii and electronegativity differences between host and solute to Ni-Cr. These represent alloys in which the host metal exhibits an FCC ground-state structure while the solute metal exhibits a BCC ground-state structure.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Mechanistic insights into hydrodeoxygenation of phenol on bimetallic phosphide catalysts

Catalytic hydrodeoxygenation (HDO) of phenolics is a necessary step for upgrading bio-oils to transportation fuels. Bimetallic catalysts offer the potential of increased activities and selectivities for desired products. Adding non-metallic elements, such as phosphorous, allows for charge distribution between the metal and nonmetal atoms, which improves Lewis acid character of catalytic surfaces. This work utilizes experimental and density functional theory (DFT) based calculations to identify potential C–O bond cleavage pathways and product selectivities for HDO reactions on FeMoP, RuMoP, and NiMoP catalysts. Our work demonstrates that FeMoP catalyst favors direct deoxygenation pathway due to a lower activation energy barrier for C–O bond cleavage whereas RuMoP and NiMoP catalysts promote ring hydrogenation first, followed by the cleavage of C–O bond. The Bader charge analysis indicates that for these catalytic systems Moδ+ site bears a large positive charge which acts as a Lewis acid site for HDO reactions. Altogether, we find that trends in the experimental product selectivities are in good agreement with that predicted with DFT calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

First-Principles Modeling of the Repassivation of Corrosion Resistant Alloys: Part I. O and Cl Adsorption Energy

To understand the mechanism of repassivation, a key process that controls the performance of corrosion resistant alloys (CRAs), it is useful to obtain some fundamental parameters that describe the atomistic processes. Oxygen and chlorine adsorption energies were systematically calculated with density functional theory for Ni-22Cr alloys with seven different solute elements: Co, Cu, Fe, Mn, Mo, Ru and W. All elements other than Cu enhance both O and Cl adsorption to alloy surfaces. Cr has the strongest effect among these elements. Surface configurations that give stronger O adsorption also tend to give stronger Cl adsorption. While this makes it difficult to differentiate the effect of these solute elements on the oxidation/repassivation tendency of alloys, these fundamental properties provide the foundation for higher scale models that could be used to study the oxidation process during corrosion and potentially inform the design of CRAs. Bader charge analysis reveals a strong relationship between the adatom adsorption energy and the Bader charges of both O and Cl adatom. In conclusion, the work function of alloy surfaces is increased by O while decreased by Cl, suggesting that Cl adsorption can have an intrinsic negative impact on corrosion resistance by decreasing the barrier to electron transfer.

36 MATERIALS SCIENCE↗
NASA NTRS1982

Jovian radiation and charging environment considerations in Galileo

The Galileo spacecraft which will orbit Jupiter in 1987 will encounter one of the most interesting natural environments. These include high energy radiation electrons and ions and magnetospheric plasmas. The evaluation of Galileo design commenced with a careful consideration of the plasma environment and the now standard spacecraft charging analysis. In addition the intense high energy radiation environment has necessitated the consideration of charges deposited internally to the spacecraft. This paper presents some of the analyses and the design changes which have occurred as a result of the above mentioned environmental interaction considerations.

Leung, P.↗
NASA NTRS1994

Operating in the space plasma environment: A spacecraft charging study of the Solar X-ray Imager

This study presents the results of a spacecraft charging effects protection study conducted on the Solar X-ray Imager (SXI). The SXI is being developed by NASA Marshall Space Flight Center for NOAA's Space Environment Laboratory, and will be used to aid in forecasting energetic particle events and geomagnetic storms. Images will provide information on the intensity and location of solar flares, coronal mass ejections, and high speed solar streams. The SXI will be flown on a next-generation GOES sometime in the mid to late 1990's. Charging due to the encounter with a worst-case magnetic substorm environment is modeled using the NASCAP/GEO computer code. Charging levels of exterior surfaces and the floating potential of the spacecraft relative to plasma are determined as a function of spacecraft design, operational configuration, and orbital conditions. Areas where large surface voltage gradients exist on or near the SXI are identified as possible arc-discharge sites. Results of the charging analysis are then used to develop design recommendations that will limit the effects of spacecraft charging on the SXI operation.

Herr, Joel L.↗
NASA NTRS1973

Results on the energy dependence of cosmic-ray charge composition

Results of measurements by a balloon-borne ionization spectrometer of the energy dependence of high-energy cosmic-ray charge composition. The results presented are greatly improved over those obtained earlier by Ormes et al. (1971) by the use of a multidimensional charge analysis with more efficient background rejection, and a more accurate energy determination. Complex couplings between the charge, energy, and trajectory information were taken into account and are discussed. The spectra of individual elements up to oxygen and of groups of nuclei up through iron were measured up to almost 100 GeV per nucleon. The energy spectrum of the secondary nuclei, B + N, is found to be steeper than that of the primary nuclei, C + O, in agreement with Smith et al. (1973). The most dramatic finding is that the spectrum of the iron nuclei is flatter than that of the carbon and oxygen nuclei by 0.57 plus or minus 0.14 of a power.

Balasubrahmanyan, V. K.↗
DOE OSTI2016

A density functional theory study of the adsorption behaviour of CO{sub 2} on Cu{sub 2}O surfaces

Copper has many applications, particularly in electro-catalysis, where the oxidation state of the copper electrode plays a significant role in the selectivity towards products. Although copper-based materials have clear potential as catalysts in the reduction of CO{sub 2} and conversion to products, fundamental understanding of CO{sub 2} adsorption and activation on different copper oxide surfaces is still limited. We have used DFT+U methodology to study the surface reconstruction of the three most exposed (111), (110), and (001) surfaces of Cu{sub 2}O with different possible terminations. Considering several adsorbate geometries, we have investigated CO{sub 2} adsorption on five different possible terminations and proposed eight different configurations in which CO{sub 2} binds with the surface. Similar to earlier findings, CO{sub 2} binds weakly with the most stable Cu{sub 2}O(111):O surface showing no molecular activation, whereas a number of other surfaces, which can appear in the Cu{sub 2}O particles morphology, show stronger binding as well as activation of the CO{sub 2} molecule. Different CO{sub 2} coverages were studied and a detailed structural and electronic charge analysis is presented. The activation of the CO{sub 2} molecule is characterized by structural transformations and charge transfer between the surface and the CO{sub 2} molecule, which is further confirmed by considerable red shifts in the vibrational frequencies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1979

Spacecraft charging results for the DSCS-3 satellite

Spacecraft charging results are presented for the DSCS-3 satellite for a severe geomagnetic substorm. Spacecraft charging results were obtained by the use of the electrostatic charging analysis program (ESCAP). The ESCAP computer code which can determine both the transient or steady state differential charging potentials was an engineering design tool that utilized a circuit theory approach to spacecraft charging. Using the ESCAP code, the steady state (static) differential potentials of the outer spacecraft surfaces and metallic structure were obtained for the DSCS-3 satellite when under the influence of a severe geomagnetic substorm during the local midnight-to-dawn quadrant of its geosynchronous orbital path. The results indicated that, in the steady state, most of the DSCS-3 outer surface materials will not achieve differential potentials large enough to produce an electrostatic discharge.

Massaro, M. J.↗
DOE OSTI2025

Glycerol Adsorption on TiO 2 Surfaces: A Systematic Periodic DFT Study

Abstract Conversion of glycerol to added‐value products is desirable due to its surplus during biodiesel synthesis. TiO 2 has been the most explored catalyst. We performed a systematic study of glycerol adsorption on anatase (101), anatase (001), and rutile (110) TiO 2 at the Density Functional Theory level. We found several adsorption modes on these surfaces, with anatase (101) being the less reactive one, leading to adsorption energies between −0.8 and −0.4 eV, with all adsorptions molecular in nature. On the contrary, anatase (001) is the most reactive surface, leading to both molecular and dissociative adsorption modes, with energies ranging from −4 to −1 eV and undergoing severe surface reconstructions in some cases. Rutile (110) also shows both molecular and dissociative adsorptions, but it is less reactive than anatase (001). Surfaces with oxygen vacancies affects the adsorbed states and energies. The electronic structure analysis reveals that glycerol adsorption mainly affects the band gap of the material and not the individual contributions to the valence and conduction band. Bader charge analysis shows that strong adsorption modes on anatase (001) and rutile (110) are associated with large charge transfer from glycerol to the surface, while weak and molecular adsorption modes involve low charge transfer.

Chemistry↗