Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Atomic Interface”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Effect of interfacial structures on spin dependent tunneling in epitaxial L1{sub 0}-FePt/MgO/FePt perpendicular magnetic tunnel junctions

Epitaxial FePt(001)/MgO/FePt magnetic tunnel junctions with L1{sub 0}-FePt electrodes showing perpendicular magnetic anisotropy were fabricated by molecular beam epitaxial growth. Tunnel magnetoresistance ratios of 21% and 53% were obtained at 300 K and 10 K, respectively. Our previous work, based on transmission electron microscopy, confirmed a semi-coherent interfacial structure with atomic steps (Kohn et al., APL 102, 062403 (2013)). Here, we show by x-ray photoemission spectroscopy and first-principles calculation that the bottom FePt/MgO interface is either Pt-terminated for regular growth or when an Fe layer is inserted at the interface, it is chemically bonded to O. Both these structures have a dominant role in spin dependent tunneling across the MgO barrier resulting in a decrease of the tunneling magnetoresistance ratio compared with previous predictions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Surface, Interface, and Temperature Effects on the Phase Separation and Nanoparticle Self Assembly of Bi-Metallic Ni0.5Ag0.5: A Molecular Dynamics Study

Classical molecular dynamics (MD) simulations were used to investigate how free surfaces, as well as supporting substrates, affect phase separation in a NiAg alloy. Bulk samples, droplets, and droplets deposited on a graphene substrate were investigated at temperatures that spanned regions of interest in the bulk NiAg phase diagram, i.e., miscible and immiscible liquid, liquid-crystal, and crystal-crystal regions. Using MD simulations to cool down a bulk sample from 3000 K to 800 K, it was found that phase separation below 2400 K takes place in agreement with the phase diagram. When free surface effects were introduced, phase separation was accompanied by a core-shell transformation: spherical droplets created from the bulk samples became core-shell nanoparticles with a shell made mostly of Ag atoms and a core made of Ni atoms. When such droplets were deposited on a graphene substrate, the phase separation was accompanied by Ni layering at the graphene interface and Ag at the vacuum interface. Thus, it should be possible to create NiAg core-shell and layer-like nanostructures by quenching liquid NiAg samples on tailored substrates. Furthermore, interesting bimetallic nanoparticle morphologies might be tuned via control of the surface and interface energies and chemical instabilities of the system.

core-shell nanoparticles↗
DOE OSTI2015

Porosity-dependent fractal nature of the porous silicon surface

Porous silicon films with porosity ranging from 42% to 77% were fabricated by electrochemical anodization under different current density. We used atomic force microscopy and dynamic scaling theory for deriving the surface roughness profile and processing the topography of the porous silicon layers, respectively. We first compared the topography of bare silicon surface with porous silicon and then studied the effect of the porosity of porous silicon films on their scaling behavior by using their self-affinity nature. Our work demonstrated that silicon compared to the porous silicon films has the highest Hurst parameter, indicating that the formation of porous layer due to the anodization etching of silicon surface leads to an increase of its roughness. Fractal analysis revealed that the evolution of the nanocrystallites’ fractal dimension along with porosity. Also, we found that both interface width and Hurst parameter are affected by the increase of porosity.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Analysis of compositional uniformity in Al{sub x}Ga{sub 1−x}N thin films using atom probe tomography and electron microscopy

Calculated frequency distributions of atom probe tomography reconstructions (∼80 nm field of view) of very thin Al{sub x}Ga{sub 1−x}N (0.18 ≤ x ≤ 0.51) films grown via metalorganic vapor phase epitaxy on both (0001) GaN/AlN/SiC and (0001) GaN/sapphire heterostructures revealed homogeneous concentrations of Al and chemically abrupt Al{sub x}Ga{sub 1−x}N/GaN interfaces. The results of scanning transmission electron microscopy and selected area diffraction corroborated these results and revealed that neither superlattice ordering nor phase separation was present at nanometer length scales.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Atomic- and Molecular-Scale Interphase Engineering for High-Performance Solid-State Batteries

Solid-state batteries (SSBs) promise a decisive advance beyond conventional Li-ion systems, yet their development remains constrained by persistent solid–solid interfacial instabilities that degrade performance and durability. Interfaces between solid electrolytes and both cathodes and Li metal often exhibit poor wettability, limited physical contact, and high charge–transfer resistance, leading to chemical decomposition, mechanical failure, and impedance growth. Overcoming these limitations requires interphase engineering with atomic-scale precision—capabilities that conventional coating methods cannot reliably deliver. Atomic layer deposition (ALD) and molecular layer deposition (MLD) uniquely meet this need by enabling ultrathin, conformal, and composition-tunable films that stabilize reactive surfaces, suppress parasitic reactions, and regulate Li-metal morphology. Importantly, this Perspective highlights ALD/MLD systems that have already demonstrated effectiveness in liquid-electrolyte cells and discusses how these validated strategies can be deliberately translated to solid-state architectures. By grounding future directions in experimentally proven concepts rather than speculative hypotheses, we outline how atomic- and molecular-scale design principles can accelerate the development of robust, high-performance SSB technologies.

atomic and molecular layer deposition↗
DOE OSTI2018

Thin Film RuO 2 Lithiation: Fast Lithium‐Ion Diffusion along the Interface

Abstract Although lithium‐ion batteries that run on the conversion reaction have high capacity, their cyclability remains problematic due to large volume changes and material pulverization. Dimensional confinement, such as 2D thin film or nanodots in a conductive matrix, is proposed as a way of improving the cyclic stability, but the lithiation mechanism of such dimensionally controlled materials remains largely unknown. Here, by in situ transmission electron microscopy, lithiation of thin RuO 2 films with different thicknesses and directions of lithium‐ion diffusion are observed at atomic resolution to monitor the reactions. From the side‐wall diffusion in ≈4 nm RuO 2 film, the ion‐diffusion and reaction are fast, called “interface‐dominant” mode. In contrast, in ≈12 nm film, the ion diffusion–reaction only occurs at the interface where there is a high density of defects due to misfits between the film and substrate, called the “interface‐to‐film” mode. Compared to the side‐wall diffusion, the reaction along the normal direction of the thin film are found to be sluggish (“layer‐to‐layer” mode). Once lithiation speed is higher, the volume expansion is larger and the intercalation stage becomes shorter. Such observation of preferential lithiation direction in 2D‐like RuO 2 thin film provides useful insights to develop dimensionally confined electrodes for lithium‐ion batteries.

Kim, Sungkyu↗
DOE OSTI2015

Field-dependent magnetization of BiFeO 3 in ultrathin La 0.7 Sr 0.3 MnO 3 /BiFeO 3 superlattice

We report the observation of field-induced magnetization of BiFeO 3 (BFO) in an ultrathin La 0.7 Sr 0.3 MnO 3 (LSMO)/BFO superlattice using polarized neutron reflectivity (PNR). The depth dependent structure and magnetic characterization of subnano layer thick (thickness ~ 0.7 nm each) LSMO/BFO hetrostructure is carried out using X-ray reflectivity and PNR techniques. Our PNR results indicate parallel alignment of magnetization as well as enhancement in magnetic moment across LSMO/BFO interfaces. The study showed an increase in average magnetization on increasing applied magnetic field at 10K. As a result, we observed a saturation magnetization of 110 ± 15 kA/m (~0.8 μ B /Fe) for ultrathin BFO layer (~2 unit cell) sandwiched between ultrathin LSMO layers (~ 2 unit cell).

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Tunneling magnetoresistance and electroresistance in Fe/PbTiO{sub 3}/Fe multiferroic tunnel junctions

We perform first-principles electronic structure and spin-dependent transport calculations for a Fe/PbTiO{sub 3}/Fe multiferroic tunnel junction with asymmetric TiO{sub 2}- and PbO-terminated interfaces. We demonstrate that the interfacial electronic reconstruction driven by the in situ screening of ferroelectric polarization, in conjunction with the intricate complex band structure of barrier, play a decisive role in controlling the spin-dependent tunneling. Reversal of ferroelectric polarization results in a transition from insulating to half-metal-like conducting state for the interfacial Pb 6p{sub z} orbitals, which acts as an atomic-scale spin-valve by releasing the tunneling current in antiparallel magnetization configuration as the ferroelectric polarization pointing to the PbO-terminated interface. This effect produces large change in tunneling conductance. Our results open an attractive avenue in designing multiferroic tunnel junctions with excellent performance by exploiting the interfacial electronic reconstruction originated from the in situ screening of ferroelectric polarization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

High-Rate Spinel LiMn 2 O 4 (LMO) Following Carbonate Removal and Formation of Li-Rich Interface by ALD Treatment

Recent work has identified enhanced charge-storage capacity in the spinel lithium manganese oxide (LiMn 2 O 4 ; LMO) lithium-ion battery cathode upon a single atomic layer deposition (ALD) cycle composed of one chemical exposure of trimethylaluminum (TMA) and one exposure of water (H 2 O). In this paper, we report further study of the rate capability following one TMA/H 2 O exposure and identify enhanced rate capability versus pristine LMO. To understand this effect, we experimentally probe the surface composition of LMO with TMA/H 2 O treatment using X-ray photoelectron spectroscopy measurements with inert transfer. This includes a study of the LMO surface properties following TMA exposure before exposure to H 2 O. We identify the removal of a surface carbonate layer from LMO upon TMA exposure and the formation of a Li-rich aluminum oxide surface layer upon subsequent H 2 O exposure. We also observe a previously undescribed phenomenon of Li ions depleting from the LMO surface upon TMA exposure and returning upon H 2 O exposure. These effects are connected with the enhanced rate capability of ALD-coated LMO and are related to a range of emerging studies on carbonate surface layers in battery cathodes, as well as the use of ALD to stabilize battery interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Helium interaction with solutes and impurities in neutron-irradiated nanostructured ferritic alloys: A first principles study

Density functional theory calculations are performed to explore the binding between He and alloying solutes, impurities, and transmutation products expected in neutron irradiated nanostructured ferritic alloys (NFAs), here 14YWT is taken as an example. Elements that exhibit significant binding (attraction) with an interstitial He are Y (binding energy = 0.46 eV), Mg (0.32), O (0.33), Ti (0.16), and C (0.15). Those that provide significant binding to a substitutional He are O (1.44), Y (1.24), N (0.73), H (0.56), Mg (0.52), Ti (0.34), Si (0.34), C (0.33), Al (0.32), Ni (0.26), Ta (0.23), and Mn (0.16). The presence of these elements in Fe matrix could reduce the transport of He towards oxide particles, dislocations, and internal boundaries, and could promote He bubble nucleation in the matrix. For convenience, we compile existing binding energy data of He with He n and He n V (He-vacancy) clusters. Dissociation pathway analysis reveals that, in general, the most likely dissociation of a He n V cluster is by a sequential emission of individual He atoms. Furthermore, larger bubbles are more prone to dissociation than smaller ones. In addition, we estimate the binding energy (segregation energy) of He in bulk Y 2 Ti 2 O 7 (YTO) single crystal, YTO/Fe interface, and YTO particle embedded in Fe, with respect to interstitial He in Fe, from existing formation energies of He in these structures. We also compile available data of He binding with Fe self-interstitial atom (SIA), SIA clusters, and edge and screw dislocations. Note that given the absence of DFT data, the binding with SIA clusters and dislocations are gathered from simulations with empirical potentials. Finally, the data presented in this paper is important to inform multiscale simulations of He bubble accumulation.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Heterogeneous Integration of Flipped Oxide Heterostructure Membranes for Nanoelectronics

Freestanding complex oxide membranes enable the release and transfer of epitaxial films, offering new design freedoms for next‐generation electronics. While the LaAlO 3 /SrTiO 3 (LAO/STO) heterostructure exhibits remarkable tunable conductivity at its interface, the active interface remains buried beneath the substrate, limiting access to this functionality. Here, we demonstrate how the LAO/STO heterostructure, in membrane form, can be flipped and precisely positioned on silicon and other platforms using polymer‐free micromanipulation. The transferred membranes preserve atomically smooth surfaces, high crystallinity, and key electronic properties. Through the 44‐nm insulating STO layer, ultra‐low‐voltage electron‐beam lithography (ULV‐EBL) writes conductive nanostructures at the now‐accessible STO/LAO interface, offering the potential to function as programmable local gates that modulate charge carriers in the underlying silicon. The platform establishes a general strategy for integrating complex oxide heterostructures with semiconductors, quantum materials, and flexible substrates, enabling new architectures for reprogrammable nanoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Structure, mechanical, and frictional properties of hydrogenated fullerene-like amorphous carbon film prepared by direct current plasma enhanced chemical vapor deposition

In this study, fullerene like carbon (FL-C) is introduced in hydrogenated amorphous carbon (a-C:H) film by employing a direct current plasma enhanced chemical vapor deposition. The film has a low friction and wear, such as 0.011 and 2.3 × 10{sup −9}mm{sup 3}/N m in the N{sub 2}, and 0.014 and 8.4 × 10{sup −8}mm{sup 3}/N m in the humid air, and high hardness and elasticity (25.8 GPa and 83.1%), to make further engineering applications in practice. It has several nanometers ordered domains consisting of less frequently cross-linked graphitic sheet stacks. We provide new evidences for understanding the reported Raman fit model involving four vibrational frequencies from five, six, and seven C-atom rings of FL-C structures, and discuss the structure evolution before or after friction according to the change in the 1200 cm{sup −1} Raman band intensity caused by five- and seven-carbon rings. Friction inevitably facilitates the transformation of carbon into FL-C nanostructures, namely, the ultra low friction comes from both such structures within the carbon film and the sliding induced at friction interface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Characterization of the liquid Li-solid Mo (1 1 0) interface from classical molecular dynamics for plasma-facing applications

An understanding of the wetting properties and a characterization of theinterface between liquid lithium (Li) and solid molybdenum (Mo) are relevant to assessing the efficacy of Li as a plasma-facing component in fusion reactors. Here, a new second-nearest neighbor modified embedded-atom method (2NN MEAM) force eld is parameterized to describe the interactions between Li and Mo. The new force eld reproduces several benchmark properties obtained from first-principles quantum mechanics simulations, including binding curves for Li at three different adsorption sites and the corresponding forces on Li atoms adsorbed on the Mo (110) surface. This force field is then used to study the wetting of liquid Li on the (110) surface of Mo and to examine the Li-Mo interface using molecular dynamics simulations. From droplet simulations, we nd that liquid Li tends to completely wet the perfect Mo (110) surface, in contradiction with previous experimental measurements that found non-zero contact angles for liquid Li on a Mo substrate. However, these experiments were not carried out under ultra-high vacuum conditions or with a perfect (110) Mo surface, suggesting that the presence of impurities, such as oxygen, and surface structure play a crucial role in this wetting process. From thin- lm simulations, it is observed that the first layer of Li on the Mo (110) surface has many solid-like properties such as a low mobility and a larger degree of ordering when compared to layers further away from the surface, even at temperatures well above the bulk melting temperature of Li. Our findings are consistent with temperature-programmed desorption experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Staged Z-pinch modeling of high and low atomic number liners compressing deuterium targets using parameters of the Z pulsed power facility

The staged Z-pinch is a potentially transformative magneto-inertial fusion energy concept where a high atomic number liner implodes on a deuterium or deuterium-tritium target using multi-MA pulsed current. Over the past several years, this concept was studied experimentally on 1 MA facilities with argon or krypton gas puffs compressing a magnetized deuterium target. Consistent thermonuclear neutron yield of 1010 per shot was measured with krypton liners. In this paper, we investigate the fusion performance of deuterium targets of varying density undergoing compression with low (beryllium) and high atomic number liners (silver, tantalum) using parameters of the Z pulsed power facility. Silver and tantalum liners create strong shocks that preheat the target plasma above 100 eV and pile up liner material at the liner-target interface. The increased mass density at the interface creates strong ram pressure just before the pinch stagnation time. The target plasma is heated to 2–4 keV, in contrast to the < 0.5 kV temperature calculated for the beryllium case. The high atomic number liners produce neutron yield orders of magnitude higher than the yield from the low atomic number liner.

Ruskov, E. (ORCID:0000000336724580)↗
DOE OSTI2013

Atomic scattering spectroscopy for determination of the polarity of semipolar AlN grown on ZnO

Determination of the polarity of insulating semipolar AlN layers was achieved via atomic scattering spectroscopy. The back scattering of neutralized He atoms on AlN surfaces revealed the atomic alignment of the topmost layers of semipolar AlN and the ZnO substrate. Pole figures of the scattering intensity were used to readily determine the polarity of these wurtzite-type semipolar materials. In addition, we found that +R-plane AlN epitaxially grows on −R-plane ZnO, indicating that the polarity flips at the semipolar AlN/ZnO interface. This polarity flipping is possibly explained by the appearance of −c and m-faces on the −R ZnO surfaces, which was also revealed by atomic scattering spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Molecular basis for higher affinity of SARS-CoV-2 spike RBD for human ACE2 receptor

Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has caused substantially more infections, deaths, and economic disruptions than the 2002-2003 SARSCoV. The key to understanding SARS-CoV-2's higher infectivity lies partly in its host receptor recognition mechanism. Experiments show that the human angiotensin converting enzyme 2 (ACE2) protein, which serves as the primary receptor for both CoVs, binds to the receptor binding domain (RBD) of CoV-2's spike protein stronger than SARS-CoV's spike RBD. The molecular basis for this difference in binding affinity, however, remains unexplained from X-ray structures. To go beyond insights gained from X-ray structures and investigate the role of thermal fluctuations in structure, we employ all-atom molecular dynamics simulations. Microseconds-long simulations reveal that while CoV and CoV-2 spike-ACE2 interfaces have similar conformational binding modes, CoV-2 spike interacts with ACE2 via a larger combinatorics of polar contacts, and on average, makes 45% more polar contacts. Correlation analysis and thermodynamic calculations indicate that these differences in the density and dynamics of polar contacts arise from differences in spatial arrangements of interfacial residues, and dynamical coupling between interfacial and non-interfacial residues. Furthermore, these results recommend that ongoing efforts to design spike-ACE2 peptide blockers will benefit from incorporating dynamical information as well as allosteric coupling effects.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Precisely doping the surface of tin-based electrocatalysts for improved CO 2 conversion to liquid chemicals

Doping tin catalysts with sulfur can improve the electrochemical CO 2 conversion into formate/formic acid, but the lack of composition-dependent activity trends hinders further catalyst development. Here, we precisely controlled the composition of sulfur-doped Sn catalysts to show that sulfur doping only improves CO 2 conversion over a very narrow composition range, achieving maximum activity at 1.4 at% S. In situ Raman spectroscopy indicted working catalysts were in a primarily metallic state (e.g. S-Sn), and we achieved some of the highest reported partial current densities in both H-cell and full-cell electrolyzer configurations. Density Functional Theory calculations predicted S atoms preferentially occupied the catalyst surface and improved CO 2 reduction by localizing charge density at the catalyst/intermediate interface, which stabilized the *OCOH intermediate and lowered the CO 2 conversion thermodynamic barrier. Our work quantifies the composition-dependent influence of S dopants on Sn-based CO 2 reduction catalysts and provides a pathway for maximizing their CO 2 conversion activity.

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

Discovery of black dye crystal structure polymorphs: Implications for dye conformational variation in dye-sensitized solar cells

Here, we present the discovery of a new crystal structure polymorph (1) and pseudopolymorph (2) of the Black Dye, one of the world’s leading dyes for dye-sensitized solar cells, DSSCs (10.4% device performance efficiency). This reveals that Black Dye molecules can adopt multiple low-energy conformers. This is significant since it challenges existing models of the Black Dye···TiO 2 adsorption process that renders a DSSC working electrode; these have assumed a single molecular conformation that refers to the previously reported Black Dye crystal structure (3). The marked structural differences observed between 1, 2, and 3 make the need for modeling multiple conformations more acute. Additionally, the ordered form of the Black Dye (1) provides a more appropriate depiction of its anionic structure, especially regarding its anchoring group and NCS bonding descriptions. The tendency toward NCS ligand isomerism, evidenced via the disordered form 2, has consequences for electron injection and electron recombination in Black Dye embedded DSSC devices. Dyes 2 and 3 differ primarily by the absence or presence of a solvent of crystallization, respectively; solvent environment effects on the dye are thereby elucidated. This discovery of multiple Black Dye conformers from diffraction, with atomic-level definition, complements recently reported nanoscopic evidence for multiple dye conformations existing at a dye···TiO 2 interface, for a chemically similar DSSC dye; those results emanated from imaging and spectroscopy, but were unresolved at the submolecular level. Taken together, these findings lead to the general notion that multiple dye conformations should be explicitly considered when modeling dye···TiO 2 interfaces in DSSCs, at least for ruthenium-based dye complexes.

36 MATERIALS SCIENCE↗