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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.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Interface Control of Ferroelectricity in an SrRuO 3 /BaTiO 3 /SrRuO 3 Capacitor and its Critical Thickness

Here, the atomic-scale synthesis of artificial oxide heterostructures offers new opportunities to create novel states that do not occur in nature. The main challenge related to synthesizing these structures is obtaining atomically sharp interfaces with designed termination sequences. In this study, it is demonstrated that the oxygen pressure (P O 2 ) during growth plays an important role in controlling the interfacial terminations of SrRuO 3 /BaTiO 3 /SrRuO 3 (SRO/BTO/SRO) ferroelectric (FE) capacitors. The SRO/BTO/SRO heterostructures are grown by a pulsed laser deposition method. The top SRO/BTO interface, grown at high P O 2 (around 150 mTorr), usually exhibits a mixture of RuO 2 -BaO and SrO-TiO 2 terminations. By reducing P O 2 , the authors obtain atomically sharp SRO/BTO top interfaces with uniform SrO-TiO 2 termination. Using capacitor devices with symmetric and uniform interfacial termination, it is demonstrated for the first time that the FE critical thickness can reach the theoretical limit of 3.5 unit cells.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Atomic-scale investigation of interface-facilitated deformation twinning in severely deformed Ag-Cu nanolamellar composites

We report an atomic-scale investigation of interface-facilitated deformation twinning behaviour in Ag-Cu nanolamellar composites. Profuse twinning activities in Ag supply partial dislocations to directly transmit across the Ag-Cu lamellar interface that promotes deformation twinning in the neighbouring Cu lamellae although the interface is severely deformed. The trans-interface twin bands change the local structure at the interface. Our analysis suggests that the orientation relationship and interfacial structure between neighbouring Ag-Cu lamellae play a crucial role in such special interface-facilitated twinning behaviour.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Perfect Strain Relaxation in Metamorphic Epitaxial Aluminum on Silicon through Primary and Secondary Interface Misfit Dislocation Arrays

Understanding the atomically precise arrangement of atoms at epitaxial interfaces is important for emerging technologies such as quantum materials that have function and performance dictated by bonds and defects that are energetically active on the micro-electronvolt scale. A combination of atomistic modeling and dislocation theory analysis describes both primary and secondary dislocation networks at the metamorphic Al/Si (111) interface, which is experimentally validated by atomic resolution scanning transmission electron microscopy. The electron microscopy images show primary misfit dislocations for the majority of the strain relief and evidence of a secondary structure allowing for complete relaxation of the Al–Si misfit strain. Finally, this study demonstrates the equilibrium interface that represents the lowest energy structure of a highly mismatched and semicoherent single-crystal interface with complete strain relief in an atomically abrupt structure.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Atomic study on the ordered structure in Al melts induced by liquid/substrate interface with Ti solute

Atomic ordering in Al melts induced by liquid/substrate interface with Ti solute was investigated by ab initio molecular dynamics simulations and in-situ synchrotron X-ray diffraction. It is predicted that deformed nanoscale ordering Al layers with a rhombohedral-centered hexagonal structure (R3{sup ¯}m space group) instead of the intrinsic fcc structure (Fm3{sup ¯}m space group) form on substrate at temperature above Al liquids. With Al atoms stacking away from the interface, the ordering structure reaches a critical thickness, which inhibits the consecutive stacking of Al atoms on substrates. The locally stacking reconstruction induced by Ti atom relieves the accumulated elastic strain energy in ordered Al layers, facilitating fully heterogeneous nucleation on substrate beyond the deformed ordering Al layer around the melting point. The roles of liquid/substrate interface with Ti solute in the physical behavior of heterogeneous nucleation on substrate were discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The atomic-level structure and stability of interfaces of Pt nanoparticles in alumina: An experimental and computational evaluation

The atomic-level structure of interfaces between Pt and a transition form of Al2O3 were studied using a combination of electron microscopy and first principles calculations. A model system of Pt nanoprecipitates in Al2O3 were formed in sapphire wafers via high-energy ion implantation of Pt followed by thermal annealing at 1000 °C in air. The Pt nanoparticles took the form of tetrahedra and truncated tetrahedra primarily bound by {111}Pt facets. The high prevalence of these facets motivated the development of density functional theory (DFT) based models of (111)Pt interfaces with six different chemical terminations of ( 2 ¯ 01 ) θ-alumina. The atomic-level structure of the Pt/Al2O3 interfaces was characterized with aberration-corrected scanning transmission electron microscopy (STEM) and the experimental images were compared to STEM image simulations of the DFT models. The model interface with Pt bonded to oxygen-terminated θ-Al2O3, with the Pt located on top of the O and with an underlying layer of octahedral Al, provided the best match to the experimental images. This interfacial termination is also the most stable for the thermal annealing conditions used based on thermodynamic calculations of the interfacial energy as a function of temperature and oxygen partial pressure. This experimentally verified model provides a basis for improving models of Pt/γ-alumina interfaces.

Clauser, A L↗
DOE OSTI2020

Polyphenol-Sensitized Atomic Layer Deposition for Membrane Interface Hydrophilization

Improvements in energy-water systems will necessitate fabrication of high-performance separation membranes. To this end, interface engineering is a powerful tool for tailoring properties, and atomic layer deposition (ALD) has recently emerged as a promising and versatile approach. However, most non-polar polymeric membranes are not amenable to ALD processing due to the absence of nucleation sites. Here, a sensitization strategy for ALD-coating is presented, illustrated by membrane interface hydrophilization. Facile dip-coating with polyphenols effectively sensitizes hydrophobic polymer membranes to TiO2 ALD coating. Tannic acid-sensitized ALD-coated membranes exhibit outstanding underwater crude oil repulsion and rigorous mechanical stability through bending and rinsing tests. As a result, these membranes demonstrate outstanding crude oil-in-water separation and reusability compared to untreated membranes or those treated with ALD without polyphenol pretreatment. A possible polyphenol-sensitized ALD mechanism is proposed involving initial island nucleation followed by film intergrowth. This polyphenol sensitization strategy enriches the functionalization toolbox in material science, interface engineering, and environmental science.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Atom-probe tomographic study of interfaces of Cu{sub 2}ZnSnS{sub 4} photovoltaic cells

The heterophase interfaces between the CdS buffer layer and the Cu{sub 2}ZnSnS{sub 4} (CZTS) absorption layers are one of the main factors affecting photovoltaic performance of CZTS cells. We have studied the compositional distributions at heterophase interfaces in CZTS cells using three-dimensional atom-probe tomography. The results demonstrate: (a) diffusion of Cd into the CZTS layer; (b) segregation of Zn at the CdS/CZTS interface; and (c) a change of oxygen and hydrogen concentrations in the CdS layer depending on the heat treatment. Annealing at 573 K after deposition of CdS improves the photovoltaic properties of CZTS cells probably because of the formation of a heterophase epitaxial junction at the CdS/CZTS interface. Conversely, segregation of Zn at the CdS/CZTS interface after annealing at a higher temperature deteriorates the photovoltaic properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗