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Results for “effective diffusivity”

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At least 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Sluggish, chemical bias and percolation phenomena in atomic transport by vacancy and interstitial diffusion in Ni-Fe alloys

In this paper, we report the results of extended atomistic modeling of intrinsic mobility of point defects and associated atomic transport in Ni-Fe model binary alloys. We consider the effects of composition and temperature and present evidence of the sluggish and chemically biased diffusion, and percolation effects occurring in atomic transport via the vacancy and interstitial migration mechanisms. The results are analyzed and discussed in the light of previous studies and some experimental observations. It is demonstrated that the sluggish diffusion, the chemically biased diffusion, and the percolation are interlinked phenomena that are defined by the chemical complexity of particular alloys. Methods for predicting these phenomena in multicomponent alloys are discussed.We report a fundamental understanding of sluggish diffusion, chemically-biased diffusion, as well as percolation phenomena, in Ni-Fe random alloys for vacancy and interstitial atom migration mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effect of ammonia addition on suppressing soot formation in methane co-flow diffusion flames

Due to issues surrounding carbon dioxide emissions from carbon-containing fuels, there is growing interest in ammonia (NH 3 ) as an alternative combustion fuel. One attractive method of burning NH 3 is to co-fire it with hydrocarbons, such as natural gas, and in this case soot formation is possible. To begin understanding the influence of NH 3 on soot formation when co-fired with hydrocarbons, soot volume fractions and mole fractions of gas-phase species were computationally and experimentally interrogated for CH 4 flames with up to 40% NH 3 by volumetric fuel fraction. Mole fractions of gas-phase species, including C 2 H 2 and C 6 H 6 , were measured with on-line electron impact mass spectrometry, and soot volume fractions were obtained via color-ratio pyrometry. The simulations employed a detailed chemical mechanism developed for capturing nitrogen interactions with hydrocarbons during combustion. The results are compared to findings in N 2 -CH 4 flames, in order to separate thermal and dilution effects from the chemical influence of NH 3 on soot formation. Experimentally, C 2 H 2 concentrations were found to decrease slightly for the NH 3 -CH 4 flames relative to N 2 -CH 4 flames, and a stronger suppression of C 6 H 6 was found for NH 3 relative to N 2 additions. The measured results show a strong suppression of soot with the addition of NH 3 , with soot concentrations reduced by over a factor of 10 with addition of up to 20% or more NH 3 by mole fraction. The model satisfactorily captured relative differences in maximum centerline C 2 H 2 , C 6 H 6 , and soot concentrations with addition of N 2 , but was unable to match measured differences in NH 3 -CH 4 flames. Furthermore, these results highlight the need for an improved understanding of fuel-nitrogen interactions with higher hydrocarbons to enable accurate models for predicting particulate emissions from NH 3 /hydrocarbon combustion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Modeling the influence of preferential flow on the spatial variability and time-dependence of mineral weathering rates

Inferences of weathering rates from laboratory and field observations suggest significant scale and time-dependence. Preferential flow induced by heterogeneity (manifest as permeability variations or discrete fractures) has been suggested as one potential mechanism causing scale/time-dependence. In this paper, we present a quantitative evaluation of the influence of preferential flow on weathering rates using reactive transport modeling. Simulations were performed in discrete fracture networks (DFNs) and correlated random permeability fields (CRPFs), and compared to simulations in homogeneous permeability fields. The simulations reveal spatial variability in the weathering rate, multidimensional distribution of reactions zones, and the formation of rough weathering interfaces and corestones due to preferential flow. In the homogeneous fields and CRPFs, the domain-averaged weathering rate is initially constant as long as the weathering front is contained within the domain, reflecting equilibrium-controlled behavior. The behavior in the CRPFs was influenced by macrodispersion, with more spread-out weathering profiles, an earlier departure from the initial constant rate and longer persistence of weathering. DFN simulations exhibited a sustained time-dependence resulting from the formation of diffusion-controlled weathering fronts in matrix blocks, which is consistent with the shrinking core mechanism. A significant decrease in the domain-averaged weathering rate is evident despite high remaining mineral volume fractions, but the decline does not follow a math formula dependence, characteristic of diffusion, due to network scale effects and advection-controlled behavior near the inflow boundary. Finally, the DFN simulations also reveal relatively constant horizontally averaged weathering rates over a significant depth range, challenging the very notion of a weathering front.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

On the Collisionless Asymmetric Magnetic Reconnection Rate

A prediction of the steady state reconnection electric field in asymmetric reconnection is obtained by maximizing the reconnection rate as a function of the opening angle made by the upstream magnetic field on the weak magnetic field (magnetosheath) side. The prediction is within a factor of 2 of the widely examined asymmetric reconnection model (Cassak & Shay, 2007, https://doi.org/10.1063/1.2795630) in the collisionless limit, and they scale the same over a wide parameter regime. The previous model had the effective aspect ratio of the diffusion region as a free parameter, which simulations and observations suggest is on the order of 0.1, but the present model has no free parameters. In conjunction with the symmetric case (Liu et al., 2017, https://doi.org/10.1103/PhysRevLett.118.085101), this work further suggests that this nearly universal number 0.1, essentially the normalized fast-reconnection rate, is a geometrical factor arising from maximizing the reconnection rate within magnetohydrodynamic-scale constraints.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

In‐Operando Spatiotemporal Imaging of Coupled Film‐Substrate Elastodynamics During an Insulator‐to‐Metal Transition

Abstract The drive toward non‐von Neumann device architectures has led to an intense focus on insulator‐to‐metal (IMT) and the converse metal‐to‐insulator (MIT) transitions. Studies of electric field‐driven IMT in the prototypical VO 2 thin‐film channel devices are largely focused on the electrical and elastic responses of the films, but the response of the corresponding TiO 2 substrate is often overlooked, since it is nominally expected to be electrically passive and elastically rigid. Here, in‐operando spatiotemporal imaging of the coupled elastodynamics using X‐ray diffraction microscopy of a VO 2 film channel device on TiO 2 substrate reveals two new surprises. First, the film channel bulges during the IMT, the opposite of the expected shrinking in the film undergoing IMT. Second, a microns thick proximal layer in the substrate also coherently bulges accompanying the IMT in the film, which is completely unexpected. Phase‐field simulations of coupled IMT, oxygen vacancy electronic dynamics, and electronic carrier diffusion incorporating thermal and strain effects suggest that the observed elastodynamics can be explained by the known naturally occurring oxygen vacancies that rapidly ionize (and deionize) in concert with the IMT (MIT). Fast electrical‐triggering of the IMT via ionizing defects and an active “IMT‐like” substrate layer are critical aspects to consider in device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Synthesis and Characterization of Magnetic Halloysite–Alginate Beads for the Removal of Lead(II) Ions from Aqueous Solutions

In this study, alginate (ALG) hybrid spheres supported with magnetic halloysite nanotubes (MHNTs) were synthesized and used effectively in the removal of Pb(II) ions from aqueous solutions. MHNTs were prepared using the “co-precipitation” method. Afterward, magnetic halloysite–alginate (MHNT–ALG) hybrid beads were formed using ALG and MHNTs by the “extrusion dripping” method. The characterization of halloysite nanotubes (HNTs), ALG, MHNTs, and MHNT–ALG hydrogels was performed using FTIR, TGA, particle size analysis, SEM–EDX, TEM, VSM, and BET. According to VSM measurements, the saturation magnetization values of MHNTs and MHNT–ALG hybrid beads at a mass ratio of 1:2 were determined to be 22.7 emu/g and 8.17 emu/g, respectively. The BET surface area of MHNT–ALG hybrid beads was measured to be 81.3 m{sup 2}/g. The adsorption of Pb(II) ions on MHNT–ALG hydrogels was investigated as a function of the pH of the medium, amount of MHNT–ALG, the mass ratio of MHNT to ALG in the composite, and initial Pb(II) concentration in batch stirred vessels. The fit of the adsorption equilibrium of Pb(II) ions on MHNT–ALG hydrogels to the Langmuir type-I and type-II models, Freundlich model, and Redlich–Peterson model was investigated. The fit of the adsorption kinetics to the pseudo-second-order kinetics model was evaluated. Using the Weber and Morris model, the effect of internal and external diffusion limitations was discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Turbulent nonpremixed cool flames: Experimental measurements, Direct Numerical Simulation, and manifold-based combustion modeling

Turbulence, low-temperature chemistry, and their interactions in the form of turbulent cool flames are critical to understanding and improving advanced engines. Design of such engines requires tractable simulations which in turn necessitate turbulent combustion models that can account for cool flames. While manifold-based turbulent combustion models are an attractive option for hot flames, their applicability to cool flames is not yet fully understood. This is partially due to the lack of turbulent cool flame experiments, which has made model validation difficult. This work addresses these points with a combined experimental and computational investigation of turbulent nonpremixed dimethyl ether cool flames. First, a Co-flow Axisymmetric Reactor-Assisted Turbulent (CARAT) burner is developed and tested. Turbulent cool flames are studied using the formaldehyde planar laser-induced fluorescence (PLIF), acetone PLIF, and planar Rayleigh scattering techniques. The acetone PLIF signals are converted into mixture fraction values, and measurements of time-averaged temperature are derived from the Rayleigh scattering signals by taking advantage of the similarities between cool flames and unburned mixtures. Second, a Direct Numerical Simulation (DNS) of the CARAT burner is conducted. The flame is shown to be sensitive to thermal boundary conditions such that the stabilization method is dependent on a 10 K change in inlet temperature. Comparisons of first- and second-order statistics of temperature, mixture fraction, and formaldehyde between the DNS and experiment show good agreement. The validity of manifold-based turbulent combustion models in turbulent cool flames is then explored by first studying the effective Lewis numbers in the flame using a local differential diffusion parameter analysis. Turbulent cool flames are shown to have effective unity Lewis number transport even at a much lower Reynolds number than typically required for hot flames. Good agreement is shown for temperature and formaldehyde between DNS conditional means and one-dimensional nonpremixed flame solutions. Additionally, the motion of the cool flame in mixture fraction space is shown to be well described by one-dimensional nonpremixed flame solutions. These points indicate that the fundamental physics of turbulent cool flames are analogous to turbulent hot flames, implying that the same reduced-order manifold-based modeling approaches utilized for turbulent hot flames can be utilized for turbulent cool flames.

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

First-principles study of fission gas incorporation and migration in zirconium nitride

To evaluate the effectiveness of ZrN as a diffusion barrier against fission gases, we investigate in this paper the incorporation and migration of fission gas atoms, with a focus on Xe, in ZrN by first-principles calculations. The formations of point defects in ZrN, including vacancies, interstitials, divacancies, Frenkel pairs, and Schottky defects, are first studied. Among all the defects, the Schottky defect with two vacancies as first nearest neighbor is predicted to be the most favorable incorporation site for fission gas Xe in ZrN. The migration of Xe gas atom in ZrN is investigated through two diffusion mechanisms, i.e., interstitial and vacancy-assisted diffusions. The migration barrier of Xe gas atom through the intrinsic interstitials in ZrN is considerably lower than that through vacancies. Finally, therefore, at low temperatures fission gas Xe atoms diffuse mainly through interstitials in single crystal ZrN, whereas at high temperatures Xe may diffuse in ZrN assisted by vacancies.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Modeling Extreme Deformations in Lithium Ion Batteries

A simultaneously coupled modeling approach to study the electrochemical and thermal behavior of lithium-ion batteries under large mechanical deformation has been developed. The thermo-electrochemical pseudo-2D (P2D) battery model is coupled with a mechanical material model. Mechanical, thermal, and electrochemical models are implemented as user-defined sub-routines in the commercial multi-physics code LS-DYNA. The mechanical strain experienced by anode, cathode and separator results in thickness and porosity changes in each layer which in turn influences electrochemical behavior. The evolution of concentration profiles and cell potential are studied under different mechanical loading conditions. Internal short-circuits caused by mechanical deformation and corresponding physical behaviors are also elucidated. We discuss the competing effects of improved transport at higher temperature due to the internal short-circuit versus a drop in the effective ionic conductivity and electrolyte diffusivity due to mechanical deformation.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Mechanical characterization of fine-grain dispersion-strengthened tungsten as a plasma facing material

Field-Assisted Sintering Technology (FAST) was used to produce fine-grained, dispersion-strengthened tungsten (W) materials. Investigated materials 4138, 4353, and 4355 composed of 3 wt% ZrC sintered at 1800 °C, 5 wt% ZrC sintered at 1800 °C, and 3 wt% ZrC sintered at 2000 °C, respectively. They were compared against ITER-grade W. A series of mechanical and thermal property testing and microstructure studies were conducted to study them as a potential plasma facing material (PFM) for fusion reactors. Hardness testing showed that manufacturing conditions substantially altered hardness. Material 4355 had an average HV10 value of 497.2 ± 16.8, slightly higher than ITER-grade at 378.5 ± 40.3. However, material 4353 was substantially higher with an HV10 value of 738.9 ± 31.7 over the investigated temperature range. Electron Backscatter Diffraction (EBSD) analysis showed that FAST produced substantially smaller grains than the hot-rolled ITER-grade W material, offering notable control over grain size. Materials 4353 and 4355 had grain sizes of 0.44 ± 0.20 µm and 3.67 ± 0.89 µm, respectively, whereas ITER-grade 27.14 ± 19.76 µm at room temperature. The fine grain structures showed no net coarsening after 1 hr. anneals up to 1800 °C, several hundred degrees above the 1100 – 1500 °C recrystallization range reported for conventional W. Inverse application of the Zener pinning relationship to the measured grain sizes indicates that these two FAST sintering conditions produce markedly different effective dispersoid populations, with effective particle diameters of approximately 90 nm at a peak sintering temperature of 1800 °C and approximately 460 nm at 2000 °C, respectively. This result demonstrates that the FAST thermal condition itself, and not the nominal ZrC content alone, governs the pinning effectiveness of the dispersion. Thermal diffusivity measurements support this finding independently. Materials of identical composition sintered at different temperatures differ by approximately 19% in measured thermal diffusivity with statistically indistinguishable density, while materials of different composition and sintering temperature converge to within approximately 2%. At a representative divertor heat flux of 10 MW/m², the lower thermal conductivity of the fine-grained materials corresponds to approximately 28 to 33 °C per millimeter of armor thickness relative to ITER-grade W, traded against a substantially larger margin to recrystallization-driven degradation. While high temperature tensile testing revealed likely contamination that motivates refinement of the manufacturing process, FAST-produced, fine-grained, dispersion-strengthened W offers process-controlled microstructural stability well above the operating temperatures of conventional W and supports its continued development as a PFM for economically viable commercial fusion power.

Parker, Gabe [ORNL] (ORCID:0000000190394100)↗
DOE OSTI2015

Characterization of phase transformation during hot compressive deformation in a β-stabilized Ti–45Al–7Nb–0.4W–0.15B alloy

A β-stabilized Ti–45Al–7Nb–0.4W–0.15B (at.%) alloy was hot deformed by uniaxial compression and the phase evolution during the compression was characterized with X-ray diffraction, scanning electron microscopy and electron probe microanalysis. The results show that modest deformation stress during hot compression restrains the γ → α transformation and the decomposition of β phase. The restrained γ → α transformation is a result of a modified equilibrium of the γ and α phases due to the applied stress, and the restrained β decomposition is a kinetic effect due to the decelerated diffusion of β-stabilizing elements caused by the compressive stress. - Highlights: • In β-stabilized TiAl alloys, hot deformation has great influence on the equilibrium of the γ, α, and β phases. • Deformation restrains the γ → α transformation. • Deformation inhibits the decomposition of the β phase.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Grain boundary precipitation phenomena in an alloy 33 (Cr-Fe-Ni-N) subjected to direct-aging treatments (700 °C and 900 °C)

Highlights: • Complex GB precipitation occurs in Alloy 33 upon aging at 700 °C: conventional and DP modes. At 900 °C only the former occurs. • Two types of DP colonies were observed at 700 °C: unidirectional/parallel and multidirectional/irregular precipitates. • X-ray micro analyses reveal that irregular DP products develop more than one precipitate phase within the same DP colony. - Abstract: Precipitation behavior of alloy 33 upon isothermally aging at 700 °C and at 900 °C was studied by scanning electron microscopy (SEM), transmission electron microscopy (TEM) and X-ray energy dispersive spectroscopy (XEDS). The name, alloy 33, reflects the quasi-equal atomic content of the base elements Fe, Ni and Cr close to 33%, with the addition of Mo and N. The most remarkable features of the microstructural evolution resulting from the aging heat treatments are described as follows: aging at 700 °C leads to homogeneous and heterogeneous grain boundary precipitation, where the discontinuous mode is dominant at this temperature. Conversely, the opposite behavior was observed when the alloy is aged at 900 °C: predominantly homogeneous precipitation together with grain boundary precipitation, however with rare evidence for discontinuous precipitation (DP), even after longer aging times. In the present study, the topology and content of the DP colonies generated by the combined effect of grain boundary migration diffusion and precipitation under isothermal aging at 700 °C were particularly investigated. A variety of morphological features were observed: mainly (1) classical-type microstructure with straight and parallel lamellar precipitates with regular interlamellar spacing and (2) another microstructure with irregular and complex DP colonies. According to our analytical electron microscopy observations, the latter shows that there are more than one precipitate phase within the same colony, which is new to the current theory and experimental evidence on this subject.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Polyvinyl alcohol coating induced preferred crystallographic orientation in aqueous zinc battery anodes

The development of rechargeable aqueous zinc batteries is mainly hindered by the Zn anode, which suffers from dendrite growth, corrosion, hydrogen evolution, and surface passivation. Herein, a thin polyvinyl alcohol (PVA) coating layer on Zn anode has enabled dendrite-free, long-life aqueous Zn batteries by effectively regulating the interfacial ion diffusion and inducing the homogeneous Zn nucleation and deposition of stacked plates with preferentially crystallographic orientation along (002) Zn planes. The PVA@Zn anode achieved an ultralong cycle lifespan of thousands of hours at 0.25 and 1 mA cm -2 . Outstanding durability under a deep cycling capacity (5 mA h cm -2 ), high current density (10 mA cm -2 ), and long duration conditions were achieved. The superior cyclability of PVA@Zn anode was also demonstrated in PVA@Zn//V 2 O 5 full cells. In conclusion, the insights of PVA induced Zn deposition with preferred crystal orientation and interfacial regulation shed light on the future development of stable Zn anodes.

Crystallographic orientation↗
DOE OSTI2020

Hierarchical Galloaluminosilicate MFI Catalysts for Ethane Nonoxidative Dehydroaromatization

This study presented an approach to overcome diffusion limitation and imbalance between Brønsted and Lewis acidities that affect conversion and aromatic yield in alkane nonoxidative dehydroaromatization (DHA) conversion. Three different Ga-promoted ZSM-5 catalysts were synthesized for the ethane DHA reaction. The hierarchical galloaluminosilicate Meso-GaZSM-5 was prepared by the solid-state crystallization technique wherein Ga was introduced through the in situ synthesis process. The microporous galloaluminosilicate Micro-GaZSM-5 was synthesized by the hydrothermal technique wherein Ga was introduced in situ during zeolite formation. The hierarchically structured Ga-Meso-ZSM-5 was synthesized by the solid-state crystallization method, but the Ga was introduced by the incipient wetness method. Additional Pt was incorporated by the incipient wetness technique for all three catalysts to enhance the DHA activity. The solid-state crystallization technique created the hierarchical structure without using a template. With the in situ technique, Ga species replaced the Al framework, reducing the strong Brønsted acidity. Meanwhile, they created the extraframework GaO + , introducing the strong Lewis acid sites into catalysts. Due to better synergistic interaction between the oxidation state of metals, acidic properties, and catalyst porosity, Pt-Meso-GaZSM-5 showed higher C 2 H 6 conversion and aromatic selectivity. The improvement on diffusivity not only reduces the effect of channel blockage but also improves the utilization of active sites. As a result, this work sheds light on the direct, nonoxidative conversion of shale gas without going through the syngas route.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Fourier-like Thermal Relaxation of Nanoscale Explosive Hot Spots

Hot spots are local regions of high temperature that are widely considered to govern explosive initiation. Hot spot dynamics rests on a delicate balance between heat generation due to chemical reactions and heat loss through thermal conduction, making accurate determinations of the conductivity under extreme conditions a key component of predictive explosive models. We develop here an approach to directly determine the thermal transport properties of explosive hot spots with realistic initial structures through a combination of molecular dynamics (MD) and diffusive heat equation (HEq) modeling. Effective thermal conductivity values are determined by fitting HEq models to MD predictions of long timescale hot spot relaxation. The approach is applied to model hot spots in the molecular crystalline explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) for a range of shock strengths and two limiting cases for impact orientation. Isotropic and anisotropic HEq models yield similar results, despite TATB exhibiting some of the largest and most anisotropic thermal conductivity values for explosive near normal conditions. The conductivity is found to be a strong function of density, which parametrically captures dependence on temperature, pressure, and material state. The associated root-mean-square errors of the fitted HEq models are approximately 5% of MD predicted final equilibrium temperatures. Here, the conductivity values determined here for TATB hot spots are considerably larger than those used in a prior hot spot criticality study, which may significantly impact predictions for critical hot spot sizes. The approach provides a convenient foundation for determining the effective thermal conductivity for hot spot problems in other explosives and directly yields information on reasonable approximations that might be taken in higher-level models for those materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Molecular Simulations of the Thermophysical Properties of Polyethylene Glycol Siloxane (PEGS) Solvent for Precombustion CO 2 Capture

Here, the thermophysical properties for neat polyethylene glycol siloxane solvent (PEGS) along with CO 2 , H 2 , H 2 O, and H 2 S gas absorption in PEGS at 298–373 K were investigated via molecular simulations. The predicted neat PEGS density, heat capacity, surface tension, and CO 2 and H 2 solubilities in PEGS solvent agree reasonably well with the experimental data, with typical differences of 0.8–20%, while the predicted PEGS solvent viscosity is 1.7–2.5 times larger than the experimental data. Gas solubility in PEGS at 298 K decreases in the following order, H 2 O (31000) > H 2 S (230) > CO 2 (33) > H 2 (1), which follows the same order as the gas–PEGS interaction. In contrast, gas diffusivity in PEGS at 298 K decreases in an opposite way, H 2 (1) > CO 2 (0.22) ≈ H 2 S (0.12) > H 2 O (0.018). The numbers in parentheses are the corresponding values relative to H 2 . Compared to the widely studied poly(dimethylsiloxane) (PDMS) solvent, PEGS is more hydrophilic due to its stronger interaction with H 2 O and fewer branched –CH 3 groups, which in turn leads to fewer hydrophobic pockets. The CO 2 /H 2 solubility selectivity in PEGS is larger than that in PDMS due to a stronger interaction with CO 2 in PEGS. Finally, it was found that CO 2 absorption in PEGS could significantly improve the CO 2 –PEGS solution dynamics by 5–6 times, resulting in a decrease in solution viscosity and increase in diffusivity. These CO 2 absorption effects are due to solution volume expansion upon CO 2 absorption compared to the neat PEGS solvent volume and the possibility that CO 2 acts as a “lubricant” to decrease the solvent–solvent interaction.

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

Ultrathin Ruthenium Films on Graphene Buffered SiO 2 via Quasi Van der Waals Epitaxy

In this study, we demonstrate a quasi van der Waals epitaxy approach to prepare single crystalline Ru ultrathin film on large scale, monolayer graphene. Physical and epitaxial properties of bulk, near surface and surface of ultrathin Ru films were comprehensively studied using various structural, morphological, compositional, and electrical characterization techniques. Here, we confirm that Ru can epitaxially grow on single, monolayer graphene using magnetron sputtering at elevated temperature of 600 °C. The epitaxial Ru films with film thickness ranging from 94.2 nm down to 3.9 nm show the (0001) out-of-plane orientation. The epitaxial relationships between Ru and graphene are out-of-plane Ru(0001) || graphene(0001) and in-plane Ru[$11\bar20$] || graphene[$11\bar20$]. All the Ru films show smooth surfaces with root-mean-square roughness less than 0.8 nm and have negligible oxide layer on the surfaces. The Ru films on graphene demonstrate significantly reduced electrical resistivity comparing to their counterpart grown on bare SiO 2 , which show polycrystalline nature. For 7.1 to 3.9 nm film thicknesses, the resistivity of Ru on graphene shows 38 to 45% resistivity decrease from that of Ru film on bare SiO 2 without graphene. Our observations suggest the existence of the above-classical van der Waals interaction between Ru and graphene. On the other hand, graphene is capable of effectively blocking the inter-diffusion/interaction between Ru and SiO 2 during a 1000 °C annealing process.

36 MATERIALS SCIENCE↗