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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Diamonds in the rough: a strong case for the inclusion of weak-intensity X-ray diffraction data

Here, new evidence is provided to show that the inclusion of weak-intensity, high-resolution X-ray diffraction data helps to improve the quality of experimental phases by imposing proper constraints on electron-density models during noncrystallographic symmetry averaging. Overwhelming evidence exists to show that the inclusion of weak-intensity, high-resolution X-ray diffraction data helps improve the refinement of atomic models by imposing strong constraints on individual and overall temperature B factors and thus the quality of crystal structures. Some researchers consider these data to be of little value and opt to discard them during data processing, particularly at medium and low resolution, at which individual B factors of atomic models cannot be refined. Here, new evidence is provided to show that the inclusion of these data helps to improve the quality of experimental phases by imposing proper constraints on electron-density models during noncrystallographic symmetry (NCS) averaging. Using electron-density correlation coefficients as criteria, the resolution of data has successfully been extended from 3.1 to 2.5 Å resolution with redundancy-independent merging R factors from below 100% to about 310%. It is further demonstrated that phase information can be fully extracted from observed amplitudes through de novo NCS averaging. Averaging starts with uniform density inside double-shelled spherical masks and NCS matrices that are derived from bound heavy-atom clusters at the vertices of cuboctahedrally symmetric protein particles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Transformation of shock-compressed graphite to hexagonal diamond in nanoseconds

The graphite-to-diamond transformation under shock compression has been of broad scientific interest since 1961. The formation of hexagonal diamond (HD) is of particular interest because it is expected to be harder than cubic diamond and due to its use in terrestrial sciences as a marker at meteorite impact sites. However, the formation of diamond having a fully hexagonal structure continues to be questioned and remains unresolved. Using real-time (nanosecond), in situ x-ray diffraction measurements, we show unequivocally that highly oriented pyrolytic graphite, shock-compressed along the c axis to 50 GPa, transforms to highly oriented elastically strained HD with the (100)HD plane parallel to the graphite basal plane. These findings contradict recent molecular dynamics simulation results for the shock-induced graphite-to-diamond transformation and provide a benchmark for future theoretical simulations. Additionally, our results show that an earlier report of HD forming only above 170 GPa for shocked pyrolytic graphite may lead to incorrect interpretations of meteorite impact events.

36 MATERIALS SCIENCE↗
NASA NTRS1982

Diamond Sheet: A new diamond tool material

Diamond sheet is termed a diamond tool material because it is not a cutting tool, but rather a new material from which a variety of different tools may be fabricated. In appearance and properties, it resembles a sheet of copper alloy with diamond abrasive dispersed throughout it. It is capable of being cut, formed, and joined by conventional methods, and subsequently used for cutting as a metal bonded diamond tool. Diamond sheet is normally made with industrial diamond as the abrasive material. The metal matrix in diamond sheet is a medium hard copper alloy which has performed well in most applications. This alloy has the capability of being made harder or softer if specific cutting conditions require it. Other alloys have also been used including a precipitation hardened aluminum alloy with very free cutting characteristics. The material is suitable for use in a variety of cutting, surfacing, and ring type tools, as well as in such mundane items as files and sandpaper. It can also be used as a bearing surface (diamond to diamond) and in wear resistant surfaces.

Mackey, C. R.↗
DOE OSTI2015

Online remote control systems for static and dynamic compression and decompression using diamond anvil cells

The ability to remotely control pressure in diamond anvil cells (DACs) in accurate and consistent manner at room temperature, and at cryogenic and elevated temperatures, is crucial for effective and reliable operation of a high-pressure synchrotron facility such as High Pressure Collaborative Access Team (HPCAT). Over the last several years, a considerable effort has been made to develop instrumentation for remote and automated pressure control in DACs during synchrotron experiments. We have designed and implemented an array of modular pneumatic (double-diaphragm), mechanical (gearboxes), and piezoelectric devices and their combinations for controlling pressure and compression/decompression rate at various temperature conditions from 4 K in cryostats to several thousand Kelvin in laser-heated DACs. Because HPCAT is a user facility and diamond cells for user experiments are typically provided by users, our development effort has been focused on creating different loading mechanisms and frames for a variety of existing and commonly used diamond cells rather than designing specialized or dedicated diamond cells with various drives. In this paper, we review the available instrumentation for remote static and dynamic pressure control in DACs and show some examples of their applications to high pressure research.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

Optical emission diagnostics of plasmas in chemical vapor deposition of single-crystal diamond

A key aspect of single crystal diamond growth via microwave plasma chemical vapor deposition is in-process control of the local plasma–substrate environment, that is, plasma gas phase concentrations of activated species at the plasma boundary layer near the substrate surface. Emission spectra of the plasma relative to the diamond substrate inside the microwave plasma reactor chamber have been analyzed via optical emission spectroscopy. The spectra of radical species such as CH, C{sub 2}, and H (Balmer series) important for diamond growth were identified and analyzed. The emission intensities of these electronically excited species were found to be more dependent on operating pressure than on microwave power. Plasma gas temperatures were calculated from measurements of the C{sub 2} Swan band (d{sup 3}Π → a{sup 3}Π transition) system. The plasma gas temperature ranges from 2800 to 3400 K depending on the spatial location of the plasma ball, microwave power and operating pressure. Addition of Ar into CH{sub 4}+H{sub 2} plasma input gas mixture has little influence on the Hα, Hβ, and Hγ intensities and single-crystal diamond growth rates.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Tunable Thermal Energy Transport across Diamond Membranes and Diamond–Si Interfaces by Nanoscale Graphoepitaxy

The development of electronic devices, especially those that involve heterogeneous integration of materials, has led to increased challenges in addressing their thermal operational temperature demands. The heat flow in these systems is significantly influenced or even dominated by thermal boundary resistance at the interface between dissimilar materials. However, controlling and tuning heat transport across an interface and in the adjacent materials has so far drawn limited attention. In this work, we grow chemical vapor-deposited diamond on silicon substrates by graphoepitaxy and experimentally demonstrate tunable thermal transport across diamond membranes and diamond–silicon interfaces. We observed the highest diamond–silicon thermal boundary conductance (TBC) measured to date and increased diamond thermal conductivity due to strong grain texturing in the diamond near the interface. Additionally, nonequilibrium molecular dynamics simulations and a Landauer approach are used to understand the diamond–silicon TBC. Further, these findings pave the way for tuning or increasing thermal conductance in heterogeneously integrated electronics that involve polycrystalline materials and will impact applications including electronics thermal management and diamond growth.

36 MATERIALS SCIENCE↗
DOE OSTI2015

High pressure studies using two-stage diamond micro-anvils grown by chemical vapor deposition

Ultra-high static pressures have been achieved in the laboratory using a two-stage micro-ball nanodiamond anvils as well as a two-stage micro-paired diamond anvils machined using a focused ion-beam system. The two-stage diamond anvils’ designs implemented thus far suffer from a limitation of one diamond anvil sliding past another anvil at extreme conditions. We describe a new method of fabricating two-stage diamond micro-anvils using a tungsten mask on a standard diamond anvil followed by microwave plasma chemical vapor deposition (CVD) homoepitaxial diamond growth. A prototype two stage diamond anvil with 300 μm culet and with a CVD diamond second stage of 50 μm in diameter was fabricated. We have carried out preliminary high pressure X-ray diffraction studies on a sample of rare-earth metal lutetium sample with a copper pressure standard to 86 GPa. Furthermore, the micro-anvil grown by CVD remained intact during indentation of gasket as well as on decompression from the highest pressure of 86 GPa.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Boron Doped diamond films as electron donors in photovoltaics: An X-ray absorption and hard X-ray photoemission study

Highly boron-doped diamond films are investigated for their potential as transparent electron donors in solar cells. Specifically, the valence band offset between a diamond film (as electron donor) and Cu(In,Ga)Se₂ (CIGS) as light absorber is determined by a combination of soft X-ray absorption spectroscopy and hard X-ray photoelectron spectroscopy, which is more depth-penetrating than standard soft X-ray photoelectron spectroscopy. In addition, a theoretical analysis of the valence band is performed, based on GW quasiparticle band calculations. The valence band offset is found to be small: VBO=VBM{sub CIGS} – VBM{sub diamond}=0.3 eV±0.1 eV at the CIGS/Diamond interface and 0.0 eV±0.1 eV from CIGS to bulk diamond. These results provide a promising starting point for optimizing the band offset by choosing absorber materials with a slightly lower valence band maximum.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

The laser micro-machining system for diamond anvil cell experiments and general precision machining applications at the High Pressure Collaborative Access Team

We report we have designed and constructed a new system for micro-machining parts and sample assemblies used for diamond anvil cells and general user operations at the High Pressure Collaborative Access Team, sector 16 of the Advanced Photon Source. The new micro-machining system uses a pulsed laser of 400 ps pulse duration, ablating various materials without thermal melting, thus leaving a clean edge. With optics designed for a tight focus, the system can machine holes any size larger than 3 μm in diameter. Unlike a standard electrical discharge machining drill, the new laser system allows micro-machining of non-conductive materials such as: amorphous boron and silicon carbide gaskets, diamond, oxides, and other materials including organic materials such as polyimide films (i.e., Kapton). An important feature of the new system is the use of gas-tight or gas-flow environmental chambers which allow the laser micro-machining to be done in a controlled (e.g., inert gas) atmosphere to prevent oxidation and other chemical reactions in air sensitive materials. The gas-tight workpiece enclosure is also useful for machining materials with known health risks (e.g., beryllium). Specialized control software with a graphical interface enables micro-machining of custom 2D and 3D shapes. The laser-machining system was designed in a Class 1 laser enclosure, i.e., it includes laser safety interlocks and computer controls and allows for routine operation. Though initially designed mainly for machining of the diamond anvil cell gaskets, the laser-machining system has since found many other micro-machining applications, several of which are presented here.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

Diamond synthesis at atmospheric pressure by microwave capillary plasma chemical vapor deposition

Polycrystalline diamond has been synthesized on silicon substrates at atmospheric pressure, using a microwave capillary plasma chemical vapor deposition technique. The CH{sub 4}/Ar plasma was generated inside of quartz capillary tubes using 2.45 GHz microwave excitation without adding H{sub 2} into the deposition gas chemistry. Electronically excited species of CN, C{sub 2}, Ar, N{sub 2}, CH, H{sub β}, and H{sub α} were observed in the emission spectra. Raman measurements of deposited material indicate the formation of well-crystallized diamond, as evidenced by the sharp T{sub 2g} phonon at 1333 cm{sup −1} peak relative to the Raman features of graphitic carbon. Field emission scanning electron microscopy images reveal that, depending on the growth conditions, the carbon microstructures of grown films exhibit “coral” and “cauliflower-like” morphologies or well-facetted diamond crystals with grain sizes ranging from 100 nm to 10 μm.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Growth and Isolation of Large Area Boron-Doped Nanocrystalline Diamond Sheets: A Route toward Diamond-on-Graphene Heterojunction

Many material device applications would benefit from thin diamond coatings, but current growth techniques, such as chemical vapor deposition (CVD) or atomic layer deposition require high substrate and gas-phase temperatures that would destroy the device being coated. The development of freestanding, thin boron-doped diamond nanosheets grown on tantalum foil substrates via microwave plasma-assisted CVD is reported. These diamond sheets (measuring up to 4 × 5 mm in planar area, and 300–600 nm in thickness) are removed from the substrate using mechanical exfoliation and then transferred to other substrates, including Si/SiO 2 and graphene. The electronic properties of the resulting diamond nanosheets and their dependence on the free-standing growth, the mechanical exfoliation and transfer processes, and ultimately on their composition are characterized. To support this, a prototypical diamond nanosheet–graphene field effect transistor-like (DNGfet) device is developed and its electronic transport properties are studied as a function of temperature. The resulting DNGfet device exhibits thermally activated transport (thermionic conductance) above 50 K. Below 50 K a transition to variable range hopping is observed. Finally, these findings demonstrate the first step towards a low-temperature diamond-based transistor.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Polymorphism and second harmonic generation in a novel diamond-like semiconductor: Li{sub 2}MnSnS{sub 4}

High-temperature, solid-state synthesis in the Li{sub 2}MnSnS{sub 4} system led to the discovery of two new polymorphic compounds that were analyzed using single crystal X-ray diffraction. The α-polymorph crystallizes in Pna2{sub 1} with the lithium cobalt (II) silicate, Li{sub 2}CoSiO{sub 4}, structure type, where Z=4, R1=0.0349 and wR2=0.0514 for all data. The β-polymorph possesses the wurtz-kesterite structure type, crystallizing in Pn with Z=2, R1=0.0423, and wR2=0.0901 for all data. Rietveld refinement of synchrotron X-ray powder diffraction was utilized to quantify the phase fractions of the polymorphs in the reaction products. The α/β-Li{sub 2}MnSnS{sub 4} mixture exhibits an absorption edge of ∼2.6–3.0 eV, a wide region of optical transparency in the mid- to far-IR, and moderate SHG activity over the fundamental range of 1.1–2.1 μm. Calculations using density functional theory indicate that the ground state energies and electronic structures for α- and β-Li{sub 2}MnSnS{sub 4}, as well as the hypothetical polymorph, γ-Li{sub 2}MnSnS{sub 4} with the wurtz-stannite structure type, are highly similar. - Graphical abstract: Two polymorphs, α- and β-Li{sub 2}MnSnS{sub 4}, have been discovered using single crystal X-ray diffraction. Rietveld refinement of synchrotron X-ray powder diffraction data indicates the presence of both polymorphs in the samples that were analyzed. - Highlights: • Li{sub 2}MnSnS{sub 4} exists as two polymorphs crystallizing in the Pna2{sub 1} and Pn space groups. • The α- and β-Li{sub 2}MnSnS{sub 4} mixture exhibits a moderate SHG response over a broad range. • The α- and β-Li{sub 2}MnSnS{sub 4} mixture exhibits an optical absorption edge of ∼2.6–3.0 eV. • Synchrotron powder diffraction data are necessary to distinguish α- and β-Li{sub 2}MnSnS{sub 4.} • Electronic structure calculations show similar total energies for α- and β-Li{sub 2}MnSnS{sub 4}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Effect of electronic structure of the diamond surface on the strength of the diamond-metal interface

A diamond surface undergoes a transformation in its electronic structure by a vacuum anneal at approximately 900 C. The polished surface has no electronic states in the band gap, whereas the annealed surface has both occupied and unoccupied states in the and gap and exhibits some electrical conductivity. The effect of this transformation on the strength of the diamond metal interface was investigated by measuring the static friction force of an atomically clean meta sphere on a diamond flat in ultrahigh vacuum. It was found that low friction (weak bonding) is associated with the diamond surface devoid of gap states whereas high friction (strong bonding) is associated with the diamond surface with gap states. Exposure of the annealed surface to excited hydrogen also leads to weak bonding. The interfacial bond is discussed in terms of interaction of the metal conduction band electrons with the band gap states on the diamond surface. Effects of surface electrical conductivity on the interfacial bond are also be considered.

Pepper, S. V.↗