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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

An Electrically Switchable Metal-Organic Framework

Crystalline metal organic framework (MOF) materials containing interconnected porosity can be chemically modified to promote stimulus-driven (light, magnetic or electric fields) structural transformations that can be used in a number of devices. Innovative research strategies are now focused on understanding the role of chemical bond manipulation to reversibly alter the free volume in such structures of critical importance for electro-catalysis, molecular electronics, energy storage technologies, sensor devices and smart membranes. In this letter, we study the mechanism for which an electrically switchable MOF composed of Cu(TCNQ) (TCNQ = 7,7,8,8-tetracyanoquinodimethane) transitions from a high-resistance state to a conducting state in a reversible fashion by an applied potential. The actual mechanism for this reversible electrical switching is still not understood even though a number of reports are available describing the application of electric-field-induced switching of Cu(TCNQ) in device fabrication.

Fernandez, CA↗
DOE OSTI2018

Grain boundary phases in bcc metals

We report a computational discovery of novel grain boundary structures and multiple grain boundary phases in elemental body-centered cubic (bcc) metals represented by tungsten, tantalum and molybdenum. While grain boundary structures created by the γ-surface method as a union of two perfect half crystals have been studied extensively, it is known that the method has limitations and does not always predict the correct ground states. Here, we use a newly developed computational tool, based on evolutionary algorithms, to perform a grand-canonical search of a high-angle symmetric tilt and twist boundaries in tungsten, and we find new ground states and multiple phases that cannot be described using the conventional structural unit model. We use molecular dynamics (MD) simulations to demonstrate that the new structures can coexist at finite temperature in a closed system, confirming these are examples of different grain boundary phases. The new ground state is confirmed by first-principles calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Properties of molecular beam epitaxy grown Eu{sub x}(transition metal){sub y} films (transition metals: Mn, Cr)

The electronic and crystallographic structures, as well as the magnetic properties, of Eu{sub x}(transition metal){sub y} (transition metals: Mn, Cr) thin films grown by molecular beam epitaxy were studied. Relative changes of the Eu/Mn and Eu/Cr ratios derived from the XPS lines, as well as x-ray reflectivity, indicate mixing of the Eu/Mn and Eu/Cr layers. Valency transitions from Eu{sup 2+} to Eu{sup 3+} were observed in both systems for most studied stoichiometries. A transition to a magnetically ordered phase was observed at 15 K, 40 K, and 62 K for selected films in the Eu-Mn system, and at 50 K for the film with a Eu/Cr ratio of 0.5.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Tunable magnetic flux sensor using a metallic Rashba ring with half-metal electrodes

We propose a magnetic field sensor consisting of a square ring made of metal with a strong Rashba spin-orbital coupling (RSOC) and contacted to half-metal electrodes. Due to the Aharonov-Casher effect, the presence of the RSOC imparts a spin-dependent geometric phase to conduction electrons in the ring. The combination of the magnetic flux emanating from the magnetic sample placed below the ring, and the Aharonov-Casher effect due to RSOC results in spin interference, which modulates the spin transport in the ring nanostructure. By using the tight-binding nonequilibrium Green's function formalism to model the transport across the nanoring detector, we theoretically show that with proper optimization, the Rashba ring can function as a sensitive and tunable magnetic probe to detect magnetic flux.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Plasmonic Roche lobe in metal-dielectric-metal structure

This study investigates a plasmonic Roche lobe that is based on a metal-dielectric-metal (MDM) structure using finite-difference time-domain simulations and theoretical analyses. The effective refractive index of the MDM structure has two centers and is inversely proportional to the distance from the position of interest to the centers, in a manner that is analogous to the gravitational potential in a two-star system. The motion of surface plasmons (SPs) strongly depends on the ratio of permittivities at the two centers. The Lagrange point is an unstable equilibrium point for SPs that propagate in the system. After the SPs have passed through the Lagrange point, their spread drastically increases.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Structure of nanoscale gas bubbles in metals

A usual way to estimate the amount of gas in a bubble inside a metal is to assume thermodynamic equilibrium, i.e., the gas pressure P equals the capillarity force 2γ/R, with γ the surface energy of the host material and R the bubble radius; under this condition there is no driving force for vacancies to be emitted or absorbed by the bubble. In contrast to the common assumption that pressure inside a gas or fluid bubble is constant, we show that at the nanoscale this picture is no longer valid. P and density can no longer be defined as global quantities determined by an equation of state (EOS), but they become functions of position because the bubble develops a core-shell structure. We focus on He in Fe and solve the problem using both continuum mechanics and empirical potentials to find a quantitative measure of this effect. We point to the need of redefining an EOS for nanoscale gas bubbles in metals, which can be obtained via an average pressure inside the bubble. The resulting EOS, which is now size dependent, gives pressures that differ by a factor of two or more from the original EOS for bubble diameters of 1 nm and below.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Half metallic ferromagnetism in alkali metal nitrides MN (M = Rb, Cs): A first principles study

The structural, electronic and elastic properties of two alkali metal nitrides (MN: M= Rb, Cs) are investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation package. At ambient pressure the two nitrides are stable in ferromagnetic state with CsCl structure. The calculated lattice parameters are in good agreement with the available results. The electronic structure reveals that these materials are half metallic in nature. A pressure-induced structural phase transition from CsCl to ZB phase is observed in RbN and CsN.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Ultrathin metal-semiconductor-metal resonator for angle invariant visible band transmission filters

We present transmission visible wavelength filters based on strong interference behaviors in an ultrathin semiconductor material between two metal layers. The proposed devices were fabricated on 2 cm × 2 cm glass substrate, and the transmission characteristics show good agreement with the design. Due to a significantly reduced light propagation phase change associated with the ultrathin semiconductor layer and the compensation in phase shift of light reflecting from the metal surface, the filters show an angle insensitive performance up to ±70°, thus, addressing one of the key challenges facing the previously reported photonic and plasmonic color filters. This principle, described in this paper, can have potential for diverse applications ranging from color display devices to the image sensors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Nitride passivation reduces interfacial traps in atomic-layer-deposited Al{sub 2}O{sub 3}/GaAs (001) metal-oxide-semiconductor capacitors using atmospheric metal-organic chemical vapor deposition

Using an atmospheric metal-organic chemical vapor deposition system, we passivated GaAs with AlN prior to atomic layer deposition of Al{sub 2}O{sub 3}. This AlN passivation incorporated nitrogen at the Al{sub 2}O{sub 3}/GaAs interface, improving the capacitance-voltage (C–V) characteristics of the resultant metal-oxide-semiconductor capacitors (MOSCAPs). The C–V curves of these devices showed a remarkable reduction in the frequency dispersion of the accumulation capacitance. Using the conductance method at various temperatures, we extracted the interfacial density of states (D{sub it}). The D{sub it} was reduced over the entire GaAs band gap. In particular, these devices exhibited D{sub it} around the midgap of less than 4 × 10{sup 12} cm{sup −2}eV{sup −1}, showing that AlN passivation effectively reduced interfacial traps in the MOS structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Mid-infrared intersubband polaritons in dispersive metal-insulator-metal resonators

We demonstrate room-temperature strong coupling between a mid-infrared (λ = 9.9 μm) intersubband transition and the fundamental cavity mode of a metal-insulator-metal resonator. Patterning of the resonator surface enables surface-coupling of the radiation and introduces an energy dispersion which can be probed with angle-resolved reflectivity. In particular, the polaritonic dispersion presents an accessible energy minimum at k = 0 where—potentially—polaritons can accumulate. We also show that it is possible to maximize the coupling of photons into the polaritonic states and—simultaneously—to engineer the position of the minimum Rabi splitting at a desired value of the in-plane wavevector. This can be precisely accomplished via a simple post-processing technique. The results are confirmed using the temporal coupled mode theory formalism and their significance in the context of the strong critical coupling concept is highlighted.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Enhancing metal-insulator-insulator-metal tunnel diodes via defect enhanced direct tunneling

Metal-insulator-insulator-metal tunnel diodes with dissimilar work function electrodes and nanolaminate Al{sub 2}O{sub 3}-Ta{sub 2}O{sub 5} bilayer tunnel barriers deposited by atomic layer deposition are investigated. This combination of high and low electron affinity insulators, each with different dominant conduction mechanisms (tunneling and Frenkel-Poole emission), results in improved low voltage asymmetry and non-linearity of current versus voltage behavior. These improvements are due to defect enhanced direct tunneling in which electrons transport across the Ta{sub 2}O{sub 5} via defect based conduction before tunneling directly through the Al{sub 2}O{sub 3}, effectively narrowing the tunnel barrier. Conduction through the device is dominated by tunneling, and operation is relatively insensitive to temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Low trap states in in situ SiN{sub x}/AlN/GaN metal-insulator-semiconductor structures grown by metal-organic chemical vapor deposition

We report the use of SiN{sub x} grown in situ by metal-organic chemical vapor deposition as the gate dielectric for AlN/GaN metal-insulator-semiconductor (MIS) structures. Two kinds of trap states with different time constants were identified and characterized. In particular, the SiN{sub x}/AlN interface exhibits remarkably low trap state densities in the range of 10{sup 11}–10{sup 12 }cm{sup −2}eV{sup −1}. Transmission electron microscopy and X-ray photoelectron spectroscopy analyses revealed that the in situ SiN{sub x} layer can provide excellent passivation without causing chemical degradation to the AlN surface. These results imply the great potential of in situ SiN{sub x} as an effective gate dielectric for AlN/GaN MIS devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Low dark current and high speed ZnO metal–semiconductor–metal photodetector on SiO{sub 2}/Si substrate

ZnO thin films are deposited by radio-frequency magnetron sputtering on thermally grown SiO{sub 2} on Si substrates. Pt/Au contacts are fabricated by standard photolithography and lift-off in order to form a metal-semiconductor-metal (MSM) photodetector. The dark current of the photodetector is measured as 1 pA at 100 V bias, corresponding to 100 pA/cm{sup 2} current density. Spectral photoresponse measurement showed the usual spectral behavior and 0.35 A/W responsivity at a 100 V bias. The rise and fall times for the photocurrent are measured as 22 ps and 8 ns, respectively, which are the lowest values to date. Scanning electron microscope image shows high aspect ratio and dense grains indicating high surface area. Low dark current density and high speed response are attributed to high number of recombination centers due to film morphology, deducing from photoluminescence measurements. These results show that as deposited ZnO thin film MSM photodetectors can be used for the applications needed for low light level detection and fast operation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Thermoelectric and mechanical properties on misch metal filled p-type skutterudites Mm{sub 0.9}Fe{sub 4−x}Co{sub x}Sb{sub 12}

Most of the recent work focused on improving the dimensionless figure-of-merit, ZT, of p-type skutterudites uses one or two fillers to tune the electrical and thermal properties. Considering the fact that the different fillers with varying atomic mass and ionic radii can vibrate with different amplitudes to scatter phonons of different mean free paths, we synthesized misch metal filled p-type skutterudites Mm{sub 0.9}Fe{sub 4−x}Co{sub x}Sb{sub 12} (where Mm is La{sub 0.25}Ce{sub 0.5}Pr{sub 0.05}Nd{sub 0.15}Fe{sub 0.03}, called misch metal). The samples were synthesized by hot pressing nano-powder made by ball milling the annealed ingot of Mm{sub 0.9}Fe{sub 4−x}Co{sub x}Sb{sub 12} with varying concentration of cobalt, x. By tuning the Fe/Co ratio, we achieved a thermal conductivity of ∼2 W m{sup −1} K{sup −1} at room temperature and ∼2.3 W m{sup −1} K{sup −1} at about 530 °C and a power factor of ∼30 μW cm{sup −1} K{sup −2} at about 425 °C in Mm{sub 0.9}Fe{sub 3.1}Co{sub 0.9}Sb{sub 12}, leading to a peak ZT ∼1.1 at about 425 °C. The nano-indentation experiment reveals that hardness and elastic modulus of the material is about 4.2 GPa and 116 GPa, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

A metal-insulator-metal electron emitter based on a porous Al{sub 2}O{sub 3} film

A metal-insulator-metal electron emitter containing a sandwiched insulator layer composed of porous aluminum oxide Al{sub 2}O{sub 3} was fabricated. The electron emission characteristics of the electron emitter were investigated under vacuum and xenon. Treatment with H{sub 3}PO{sub 4} and rapid thermal oxidation increased the electric field inside the insulator and improved the quality of porous Al{sub 2}O{sub 3}, resulting in higher efficiency and less fluctuation of electron emission. The maximum current and efficiency of electron emission reached 1.05 mA/cm{sup 2} and 51.2%, respectively, under a pressure of 1.0×10{sup −4} Pa. In addition, electrons were injected into xenon and 147 nm vacuum ultraviolet emission was detected in xenon at a pressure of 5.0 × 10{sup 2 }Pa. This electron emitter has a great potential for use as an ultraviolet radiation source.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Voltage linearity modulation and polarity dependent conduction in metal-insulator-metal capacitors with atomic-layer-deposited Al{sub 2}O{sub 3}/ZrO{sub 2}/SiO{sub 2} nano-stacks

Excellent voltage linearity of metal-insulator-metal (MIM) capacitors is highly required for next generation radio frequency integration circuits. In this work, employing atomic layer deposition technique, we demonstrated how the voltage linearity of MIM capacitors was modulated by adding different thickness of SiO{sub 2} layer to the nano-stack of Al{sub 2}O{sub 3}/ZrO{sub 2}. It was found that the quadratic voltage coefficient of capacitance (α) can be effectively reduced from 1279 to −75 ppm/V{sup 2} with increasing the thickness of SiO{sub 2} from zero to 4 nm, which is more powerful than increasing the thickness of ZrO{sub 2} in the Al{sub 2}O{sub 3}/ZrO{sub 2} stack. This is attributed to counteraction between the positive α for Al{sub 2}O{sub 3}/ZrO{sub 2} and the negative one for SiO{sub 2} in the MIM capacitors with Al{sub 2}O{sub 3}/ZrO{sub 2}/SiO{sub 2} stacks. Interestingly, voltage-polarity dependent conduction behaviors in the MIM capacitors were observed. For electron bottom-injection, the addition of SiO{sub 2} obviously suppressed the leakage current; however, it abnormally increased the leakage current for electron top-injection. These are ascribed to the co-existence of shallow and deep traps in ZrO{sub 2}, and the former is in favor of the field-assisted tunnelling conduction and the latter contributes to the trap-assisted tunnelling process. The above findings will be beneficial to device design and process optimization for high performance MIM capacitors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Intriguing structures and magic sizes of heavy noble metal nanoclusters around size 55 governed by relativistic effect and covalent bonding

Nanoclusters usually display exotic physical and chemical properties due to their intriguing geometric structures in contrast to their bulk counterparts. By means of first-principles calculations within density functional theory, we find that heavy noble metal Pt{sub N} nanoclusters around the size N = 55 begin to prefer an open configuration, rather than previously reported close-packed icosahedron or core-shell structures. Particularly, for Pt{sub N}, the widely supposed icosahedronal magic cluster is changed to a three-atomic-layered structure with D{sub 6h} symmetry, which can be well addressed by our recently established generalized Wulff construction principle (GWCP). However, the magic number of Pt{sub N} clusters around 55 is shifted to a new odd number of 57. The high symmetric three-layered Pt{sub 57} motif is mainly stabilized by the enhanced covalent bonding contributed by both spin-orbital coupling effect and the open d orbital (5d{sup 9}6s{sup 1}) of Pt, which result in a delicate balance between the enhanced Pt–Pt covalent bonding of the interlayers and negligible d dangling bonds on the cluster edges. These findings about Pt{sub N} clusters are also applicable to Ir{sub N} clusters, but qualitatively different from their earlier neighboring element Os and their later neighboring element Au. The magic numbers for Os and Au are even, being 56 and 58, respectively. The findings of the new odd magic number 57 are the important supplementary of the recently established GWCP.

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

Laser powder bed fusion additive manufacturing of metals; physics, computational, and materials challenges

The production of metal parts via laser powder bed fusion additive manufacturing is growing exponentially. However, the transition of this technology from production of prototypes to production of critical parts is hindered by a lack of confidence in the quality of the part. Confidence can be established via a fundamental understanding of the physics of the process. It is generally accepted that this understanding will be increasingly achieved through modeling and simulation. However, there are significant physics, computational, and materials challenges stemming from the broad range of length and time scales and temperature ranges associated with the process. In this study, we review the current state of the art and describe the challenges that need to be met to achieve the desired fundamental understanding of the physics of the process.

36 MATERIALS SCIENCE↗