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DOE OSTI2024

Parallel Runtime Interface for Fortran (PRIF) Specification (Rev. 0.4)

This document specifies an interface to support the parallel features of Fortran, named the Parallel Runtime Interface for Fortran (PRIF). PRIF is a proposed solution in which the runtime library is responsible for coarray allocation, deallocation and accesses, image synchronization, atomic operations, events, and teams. In this interface, the compiler is responsible for transforming the invocation of Fortran-level parallel features into procedure calls to the necessary PRIF procedures. The interface is designed for portability across shared- and distributed-memory machines, different operating systems, and multiple architectures. Implementations of this interface are intended as an augmentation for the compiler's own runtime library. With an implementation-agnostic interface, alternative parallel runtime libraries may be developed that support the same interface. One benefit of this approach is the ability to vary the communication substrate. A central aim of this document is to define a parallel runtime interface in standard Fortran syntax, which enables us to leverage Fortran to succinctly express various properties of the procedure interfaces, including argument attributes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Hard x-ray standing-wave photoemission study of the interfaces in a BiFeO$_3$/La$_{0.7}$Sr$_{0.3}$MnO$_3$ superlattice

Hybrid multiferroics such as BiFeO$_3$ (BFO) and La$_{0.7}$Sr$_{0.3}$MnO$_3$ (LSMO) heterostructures are highly interesting functional systems due to their complex electronic and magnetic properties. One of the key parameters influencing the emergent properties is the quality of interfaces, where varying interdiffusion lengths can give rise to different chemistry and distinctive electronic states. Here we report high-resolution depth resolved chemical and electronic investigation of BFO/LSMO superlattice using standing-wave hard X-ray photoemission spectroscopy in the first-order Bragg as well as near-total-reflection geometry. Our results show that the interfaces of BFO on top of LSMO are atomically abrupt, while the LSMO on top of BFO interfaces show an interdiffusion length of around 1.2 unit cells. The two interfaces also exhibit different chemical gradients, with the BFO/LSMO interface being Sr-terminated by a spectroscopically distinctive high binding energy component in Sr 2p core-level spectra, which is spatially contained within 1 unit cell from the interface. From the electronic point of view, unique valence band features were observed for bulk-BFO, bulk-LSMO and their interfaces. Our X-ray optical analysis revealed a unique electronic signature at the BFO/LSMO interface, which we attribute to the coupling between those respective layers. Valence band decomposition based on the Bragg-reflection standing-wave measurement also revealed the band alignment between BFO and LSMO layers. Our work demonstrates that standing-wave hard x-ray photoemission is a reliable non-destructive technique for probing depth-resolved electronic structure of buried layers and interfaces with sub-unit-cell resolution. Equivalent investigations can be successfully applied to a broad class of material such as perovskite complex oxides with emergent interfacial phenomena.

Martins, HP↗

DOE OSTI2025

Understanding LIB Battery Electrodes Through Classical Electrochemical Interface Theory

Classical models of the electrochemical interface can be applied to complex and dynamic electrodes to understand important mechanisms that are relevant to device-level phenomena like calendar aging or cycle life. Here, we show that negative alloy electrodes with wide electrochemical windows cannot be assumed to have static interfaces throughout all states of charge. Under high states of charge, the interface -including the solid electrolyte interphase - has characteristics that resemble a highly polarized electrode far from the point of zero charge. Under these conditions, the interface can be understood through the Helmholtz model. At lower states of charge, the interface capacitance decreases and the space charge layer length increases. This transformation resembles a metal electrode approaching the point of zero charge which is understood through the Gouy-Chapman-Stern-Grahame model of the electrochemical interface. This transformation happens at both silicon and carbon-coated silicon interfaces. From voltage-limited cycling experiments, in the limit of the diffuse double layer, the silicon electrode impedance rises significantly in the first few cycles. This rise is related to the continuous electrochemical reduction of electrolyte components from an interface that is not electronically screened from the electrolyte. In other words, an electrode interface for batteries should resemble a 'Helmholtz-like' structure.

anode↗

DOE OSTI2015

An Open Port Sampling Interface for Liquid Introduction Atmospheric Pressure Ionization Mass Spectrometry

RATIONALE: A simple method to introduce unprocessed samples into a solvent for rapid characterization by liquid introduction atmospheric pressure ionization mass spectrometry has been lacking. The continuous flow, self-cleaning open port sampling interface introduced here fills this void. METHODS: The open port sampling interface used a vertically aligned, co-axial tube arrangement enabling solvent delivery to the sampling end of the device through the tubing annulus and solvent aspiration down the center tube and into the mass spectrometer ionization source via the commercial APCI emitter probe. The solvent delivery rate to the interface was set to exceed the aspiration rate creating a continuous sampling interface along with a constant, self-cleaning spillover of solvent from the top of the probe. RESULTS: Using the open port sampling interface with positive ion mode APCI and a hybrid quadrupole time of flight mass spectrometer, rapid, direct sampling and analysis possibilities are exemplified with plastics, ballpoint and felt tip ink pens, skin, and vegetable oils. These results demonstrated that the open port sampling interface could be used as a simple, versatile and self-cleaning system to rapidly introduce multiple types of unprocessed, sometimes highly concentrated and complex, samples into a solvent flow stream for subsequent ionization and analysis by mass spectrometry. The basic setup presented here could be incorporated with any self-aspirating liquid introduction ionization source (e.g., ESI, APCI, APPI, ICP, etc.) or any type of atmospheric pressure sampling ready mass spectrometer system. CONCLUSIONS: The open port sampling interface provides a means to introduce and quickly analyze unprocessed solid or liquid samples with liquid introduction atmospheric pressure ionization source without fear of sampling interface or ionization source contamination.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2019

Thermal Conductivity of Thermal Interface Materials Evaluated By a Transient Plane Source Method

The thermal conductivity of thermal interface materials (TIMs) has been investigated using a transient plane source (TPS) method. In thermoelectric generators designed for vehicle waste heat recovery, high thermal conductivity materials are needed for the cold-side interface between a polyamide flexible circuit and an aluminum plate heat exchanger. The conventional heat flow method described by ASTM D5470 is often used to determine thermal contact resistance of an interface with a thin layer of interface material. The apparent thermal conductivity values provided by materials manufacturers are used to calculate heat transfer through the interface. Yet, estimated parameters based on the thermal conductivity of a TIM often do not agree with the actual heat transfer through the interface. Thermal conductivity of a series of 10 commercial TIMs were evaluated by applying a small quantity to an embedded TPS sensor. The 2-mm radius sensor was able to operate under standard bulk material measurement mode and produced consistent thermal conductivity measurements of the interface materials. The TPS method is demonstrated to be effective in ranking the available interface materials by thermal conductivity and to ensure that the material with consistent performance can be selected for the thermoelectric generator applications.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Effect of proteoglycans at interfaces as related to location, architecture, and mechanical cues

Covalently bound functional GAGs orchestrate tissue mechanics through time-dependent characteristics. The role of specific glycosaminoglycans (GAGs) at the ligament-cementum and cementum-dentin interfaces within a human periodontal complex were examined. Matrix swelling and resistance to compression under health and modeled diseased states was investigated. The presence of keratin sulfate (KS) and chondroitin sulfate (CS) GAGs at the ligament-cementum and cementum-dentin interfaces in human molars (N = 5) was illustrated by using enzymes, atomic force microscopy (AFM), and AFM-based nanoindentation. Furthermore, the change in physical characteristics of modeled diseased states through sequential digestion of keratin sulfate (KS) and chondroitin sulfate (CS) GAGs was investigated. One-way ANOVA tests with P < 0.05 were performed to determine significant differences between groups. Additionally, the presence of mineral within the seemingly hygroscopic interfaces was investigated using transmission electron microscopy. Immunohistochemistry (N = 3) indicated presence of biglycan and fibromodulin small leucine rich proteoglycans at the interfaces. Digestion of matrices with enzymes confirmed the presence of KS and CS GAGs at the interfaces by illustrating a change in ti ssue architecture and mechanics. A significant increase in height (nm), decrease in elastic modulus (GPa), and tissue deformation rate (nm/s) of the PDL-C attachment site (215 ± 63-424 ± 94 nm; 1.5 ± 0.7-0.4 ± 0.2 GPa; 21 ± 7-48 ± 22 nm/s), and cementum-dentin interface (122 ± 69-360 ± 159 nm; 2.9 ± 1.3-0.7 ± 0.3 GPa; 18 ± 4-30 ± 6 nm/s) was observed. The sequential removal of GAGs indicated loss in intricate structural hierarchy of hygroscopic interfaces. From a mechanics perspective, GAGs provide tissue recovery/resilience. Our results provide insights into the role of GAGs toward conserved tooth movement in the socket in response to mechanical loads, and modulation of potentially deleterious strain at tissue interfaces.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

3D interface size effects on slip transfer in Ti/Nb nanolaminates

Two-phase nanolaminates are well-renowned for achieving extraordinarily high strengths but at the sacrifice of reduced toughness and strain to failure. Recently ”thick” interfaces, or so called 3D interfaces, in Cu/Nb nanolaminates were experimentally shown to improve both of these mechanical properties. Here, in this work, we study the effect of 3D interfaces in the hexagonal close packed (HCP)/body centered cubic (BCC) Ti/Nb nanolaminate system. Nanoindentation hardness testing suggests increased strength with the introduction of a 3D Ti–Nb interface and a positive size effect with increases in 3D interface thickness from 5 nm to 20 nm. To understand this effect from a single dislocation perspective, we present a phase-field dislocation dynamics (PFDD) model for multi-phase HCP/BCC systems. We employ the model to simulate stress-driven transfer of single dislocations across 3D Ti/Nb interfaces of various thicknesses. Our results show that the critical stress for slip transfer increases with the thickness of the interface. This positive size effect is stronger for transfer from basal or prismatic dislocations in the Ti layer to 110$\langle$111$\rangle$ dislocations in the Nb layer than the reverse. For this Ti/Nb system, a critical thickness of 2 nm is identified at which the asymmetry in slip transfer is minimized. This work showcases 3D interfaces as a beneficial microstructure modification to strengthen as well as reduce anisotropy in nanocrystalline materials containing HCP phases.

Dislocations↗

DOE OSTI2013

A diffuse interface model with immiscibility preservation

A new, simple, and computationally efficient interface capturing scheme based on a diffuse interface approach is presented for simulation of compressible multiphase flows. Multi-fluid interfaces are represented using field variables (interface functions) with associated transport equations that are augmented, with respect to an established formulation, to enforce a selected interface thickness. The resulting interface region can be set just thick enough to be resolved by the underlying mesh and numerical method, yet thin enough to provide an efficient model for dynamics of well-resolved scales. A key advance in the present method is that the interface regularization is asymptotically compatible with the thermodynamic mixture laws of the mixture model upon which it is constructed. It incorporates first-order pressure and velocity non-equilibrium effects while preserving interface conditions for equilibrium flows, even within the thin diffused mixture region. We first quantify the improved convergence of this formulation in some widely used one-dimensional configurations, then show that it enables fundamentally better simulations of bubble dynamics. Demonstrations include both a spherical-bubble collapse, which is shown to maintain excellent symmetry despite the Cartesian mesh, and a jetting bubble collapse adjacent a wall. Comparisons show that without the new formulation the jet is suppressed by numerical diffusion leading to qualitatively incorrect results.

42 ENGINEERING↗

DOE OSTI2016

Characterization of the reaction products and precipitates at the interface of carbon fiber reinforced magnesium–gadolinium composite

In the present work, carbon fiber reinforced magnesium-gadolinium composite was fabricated by pressure infiltration method. The phase composition, micro-morphology, and crystal structure of reaction products and precipitates at the interface of the composite were investigated. Scanning electron microscopy and energy dispersive spectroscopy analysis revealed the segregation of gadolinium element at the interface between carbon fiber and matrix alloy. It was shown that block-shaped Gd4C5, GdC2 and nano-sized Gd2O3 were formed at the interface during the fabrication process due to the interfacial reaction. Furthermore, magnesium-gadolinium precipitates including needle-like Mg5Gd (or Mg24Gd5) and thin plate-shaped long period stacking-ordered phase, were also observed at the interface and in the matrix near the interface. The interfacial microstructure and bonding mode were influenced by these interfacial products, which were beneficial for the improvement of the interfacial bonding strength. - Highlights: • Gadolinium element segregated on the surface of carbon fibers. • Block-shaped Gd{sub 4}C{sub 5} and GdC{sub 2} were formed at the interface via chemical reaction. • Gadolinium and oxygen reacted at the interface and formed nano-scaled Gd{sub 2}O{sub 3}. • The precipitates formed in the interface were identified to be Mg{sub 5}Gd (or Mg{sub 24}Gd{sub 5}) and plate-shaped long period stacking-ordered phase.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Deformation response of cube-on-cube and non-coherent twin interfaces in AgCu eutectic after dynamic plastic compression

For this research, Split-Hopkinson pressure bar dynamic compression experiments were conducted to determine the defect/interface interaction dependence on interface type, bilayer thickness and interface orientation with respect to the loading direction in the Ag-Cu eutectic system. Specifically, the deformation microstructure in alloys with either a cube-on-cube orientation relationship with {111} Ag ||{111} Cu interface habit planes or a twin orientation relationship with {$\overline{3}13$} Ag ||{$\overline{1}12$} Cu interface habit planes and with bilayer thicknesses of 500 nm, 1.1 µm and 2.2 µm were probed using TEM. The deformation was carried by dislocation slip and in certain conditions, deformation twinning. The twinning response was dependent on loading orientation with respect to the interface plane, bilayer thickness, and interface type. Twinning was only observed when loading at orientations away from the growth direction and decreased in prevalence with decreasing bilayer thickness. Twinning in Cu was dependent on twinning partial dislocations being transmitted from Ag, which only occurred for cube-on-cube interfaces. Lastly, dislocation slip and deformation twin transfer across the interfaces is discussed in terms of the slip transfer conditions developed for grain boundaries in FCC alloys.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Halide Perovskites: Is It All about the Interfaces?

Design and modification of interfaces, always a critical issue for semiconductor devices, has become a primary tool to harness the full potential of halide perovskite (HaP)-based optoelectronics, including photovoltaics and light-emitting diodes. In particular, the outstanding improvements in HaP solar cell performance and stability can be primarily ascribed to a careful choice of the interfacial layout in the layer stack. In this review, we describe the unique challenges and opportunities of these approaches (section 1). For this purpose, we first elucidate the basic physical and chemical properties of the exposed HaP thin film and crystal surfaces, including topics such as surface termination, surface reactivity, and electronic structure (section 2). This is followed by discussing experimental results on the energetic alignment processes at the interfaces between the HaP and transport and buffer layers. This section includes understandings reached as well as commonly proposed and applied models, especially the often-questionable validity of vacuum level alignment, the importance of interface dipoles, and band bending as the result of interface formation (section 3). We follow this by elaborating on the impact of the interface formation on device performance, considering effects such as chemical reactions and surface passivation on interface energetics and stability. On the basis of these concepts, we propose a roadmap for the next steps in interfacial design for HaP semiconductors (section 4), emphasizing the importance of achieving control over the interface energetics and chemistry (i.e., reactivity) to allow predictive power for tailored interface optimization.

14 SOLAR ENERGY↗

DOE OSTI2018

Following the Morphological Disruption by an Electrolyte of a Buried Interface

A challenge of broad interest in both materials science and biology is the study of interfaces that are buried within a structure, particularly multilayer structures. Despite the enormous costs of corrosion and many decades of corrosion research, details of the mechanisms of various sorts of corrosion are still not clear, in part due to the difficulty in interrogating the interface between the corroding metal and an organic coating, which is typically used to mitigate corrosion. Generally, the performance of such coatings is evaluated by visual inspection after exposure or by modeling impedance data, which is a process not straightforwardly connected to physical interface structures. "Rocking-curve" X-ray scattering measurements provide a means of probing such interfaces due to the ability of X-rays to penetrate materials. Here, variations in the morphology of an interface between a protective coating and a metal substrate due to exposure to an electrolyte are derived from analysis of rocking-curve data in conjunction with atomic force microscopy imaging of the outer coating surface. The interfaces of cross-linked epoxy coatings with aluminum are irreversibly changed after 12 h of contact between the electrolyte solution and the face of the coating. The character of this change varies with the molecule used to cross-link the coating. Since X-ray off-specular scattering is sensitive to changes on the nanometer scale, it is also able to register interface degradation on time scales shorter than those probed by many other techniques, potentially expediting the evaluation of coatings for protection against degradation of the interface.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Liquid-crystal-mediated self-assembly at nanodroplet interfaces

Technological applications of liquid crystals have generally relied on control of molecular orientation at a surface or an interface. Such control has been achieved through topography, chemistry and the adsorption of monolayers or surfactants. The role of the substrate or interface has been to impart order over visible length scales and to confine the liquid crystal in a device. In this work, we report results from a computational study of a liquid-crystal-based system in which the opposite is true: the liquid crystal is used to impart order on the interfacial arrangement of a surfactant. Recent experiments on macroscopic interfaces have hinted that an interfacial coupling between bulk liquid crystal and surfactant can lead to a two-dimensional phase separation of the surfactant at the interface, but have not had the resolution to measure the structure of the resulting phases. To enhance that coupling, we consider the limit of nanodroplets, the interfaces of which are decorated with surfactant molecules that promote local perpendicular orientation of mesogens within the droplet. In the absence of surfactant, mesogens at the interface are all parallel to that interface. As the droplet is cooled, the mesogens undergo a transition from a disordered (isotropic) to an ordered (nematic or smectic) liquid-crystal phase. As this happens, mesogens within the droplet cause a transition of the surfactant at the interface, which forms new ordered nanophases with morphologies dependent on surfactant concentration. Such nanophases are reminiscent of those encountered in block copolymers, and include circular, striped and worm-like patterns.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Bipolar resistive switching properties of Ti-CuO/(hexafluoro-hexa-peri-hexabenzocoronene)-Cu hybrid interface device: Influence of electronic nature of organic layer

This study reports the change in the structural and junction properties of Ti-CuO-Cu structure on incorporation of a 2-dimensional (2D) organic layer comprising of n-type hexafluoro-hexa-peri-hexabenzocoronene (6F-HBC). A bipolar resistive switching is observed in the device having interface between sputter deposited copper oxide (CuO) and vacuum sublimated 6F-HBC hybrid interface. The CuO/6F-HBC hybrid interface exhibits rectifying I-V characteristics in complete contrast to the ohmic and rectifying characteristics of junctions based on individual 6F-HBC and CuO layers. Large change in resistive switching property from unipolar resistive switching in CuO/HBC to bipolar resistive switching in CuO/6F-HBC interface was observed. At the CuO/6F-HBC interface, C1s peak corresponding to fluorinated carbon is shifted by 0.68 eV towards higher binding energy (BE) side and O1s peak due to non-lattice oxygen is shifted by 0.6 eV towards lower BE, confirming the interaction of O{sup 2-} ion in CuO with fluorinated carbon atoms in 6F-HBC at the hybrid interface. Correlation between conductive atomic force microscopy images and atomic force microscopy topography images, I-V characteristics in conducting, non-conducting, and pristine regions along with x-ray photoelectron spectroscopy results establishes the important role of hybrid interface to determining the resistive switching properties. This study demonstrates that the resistive switching and interface properties of a hybrid device based on inorganic and organic 2D materials can be modified by changing the electronic properties of organic layer by attaching suitable functional groups.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Misfit strain driven cation inter-diffusion across an epitaxial multiferroic thin film interface

Cation intermixing at functional oxide interfaces remains a highly controversial area directly relevant to interface-driven nanoelectronic device properties. Here, we systematically explore the cation intermixing in epitaxial (001) oriented multiferroic bismuth ferrite (BFO) grown on a (001) lanthanum aluminate (LAO) substrate. Aberration corrected dedicated scanning transmission electron microscopy and electron energy loss spectroscopy reveal that the interface is not chemically sharp, but with an intermixing of ∼2 nm. The driving force for this process is identified as misfit-driven elastic strain. Landau-Ginzburg-Devonshire-based phenomenological theory was combined with the Sheldon and Shenoy formula in order to understand the influence of boundary conditions and depolarizing fields arising from misfit strain between the LAO substrate and BFO film. The theory predicts the presence of a strong potential gradient at the interface, which decays on moving into the bulk of the film. This potential gradient is significant enough to drive the cation migration across the interface, thereby mitigating the misfit strain. Our results offer new insights on how chemical roughening at oxide interfaces can be effective in stabilizing the structural integrity of the interface without the need for misfit dislocations. These findings offer a general formalism for understanding cation intermixing at highly strained oxide interfaces that are used in nanoelectronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Interface scattering in polycrystalline thermoelectrics

We study the effect of electron and phonon interface scattering on the thermoelectric properties of disordered, polycrystalline materials (with grain sizes larger than electron and phonons' mean free path). Interface scattering of electrons is treated with a Landauer approach, while that of phonons is treated with the diffuse mismatch model. The interface scattering is embedded within a diffusive model of bulk transport, and we show that, for randomly arranged interfaces, the overall system is well described by effective medium theory. Using bulk parameters similar to those of PbTe and a square barrier potential for the interface electron scattering, we identify the interface scattering parameters for which the figure of merit ZT is increased. We find the electronic scattering is generally detrimental due to a reduction in electrical conductivity; however, for sufficiently weak electronic interface scattering, ZT is enhanced due to phonon interface scattering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Energy minimization mechanisms of semi-coherent interfaces

In this article, we discussed energy minimization mechanisms of semi-coherent interfaces based on atomistic simulations and dislocation theory. For example, of (111) interfaces between two face centered cubic (FCC) crystals, interface comprises of two stable structures (normal FCC stacking structure and intrinsic stacking fault structure), misfit dislocations, and misfit dislocation intersections or nodes (corresponding to the high energy stacking fault (HESF) structure). According to atomistic simulations of four interfaces, we found that (1) greater spacing between misfit dislocations and/or larger slopes of generalized stacking fault energy at the stable interface structures leads to a narrower dislocation core and a higher state of coherency in the stable interfaces; (2) the HESF region is relaxed by the relative rotation and dilation/compression of the two crystals at the node. The crystal rotation is responsible for the spiral feature at the vicinity of a node and the dilation/compression is responsible for the creation of the free volume at a node; (3) the spiral feature is gradually frail and the free volume decreases with decreasing misfit dislocation spacing, which corresponds to an increase in lattice mismatch and/or a decrease in lattice rotation. Finally, the analysis method and energy minimization mechanisms explored in FCC (111) semi-coherent interfaces are also applicable for other semi-coherent interfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Effects of strain on effective work function for Ni/HfO{sub 2} interfaces

The effective work functions for Ni/HfO{sub 2} interfaces under two strain modes (uniaxial and triaxial strains) were studied by using first-principles methods based on density functional theory. The calculated results indicate that the effective work functions are strongly affected by the type of interface and the strain states (tensile and compressive strains). For the both above strain states, the changed value of the effective work functions linearly increases with increasing strain. Moreover, it is observed that for a certain strain, the variation of the effective work function for triaxial strain state is almost larger than that for uniaxial strain state. Finally, the electrons gas model, the interface dipole, and screening role of HfO{sub 2} were used to analyze and explain the strain and interface effects in metal-oxide interfaces. The evident difference between the effective work functions of Ni-Hf and Ni-O interfaces is found to be attributed to different metallic bondings and ionic bondings via the analysis of the charge density distributions. Our work strongly suggests that controlling the strain and interface structure is a promising way for modulating the work function of Ni/HfO{sub 2} interfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗