Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “diamond structure”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Femtosecond X-ray Diffraction of Laser-shocked Forsterite (Mg 2 SiO 4 ) to 122 GPa

The response of forsterite, Mg 2 SiO 4 , under dynamic compression is of fundamental importance for understanding its phase transformations and high-pressure behavior. Here, we have carried out an in situ X-ray diffraction study of laser-shocked polycrystalline and single-crystal forsterite from 19 to 122 GPa using the Matter in Extreme Conditions end-station of the Linac Coherent Light Source. Under laser-based shock loading, forsterite does not transform to the high-pressure equilibrium assemblage of MgSiO 3 bridgmanite and MgO periclase, as has been suggested previously. Instead, we observe forsterite and forsterite III, a metastable polymorph of Mg 2 SiO 4 , coexisting in a mixed-phase region from 33 to 75 GPa for both polycrystalline and single-crystal samples. Densities inferred from X-ray diffraction are consistent with earlier gas-gun shock data. At higher stress, the response is sample-dependent. Polycrystalline samples undergo amorphization above 79 GPa. For [010]- and [001]-oriented crystals, a mixture of crystalline and amorphous material is observed to 108 GPa, whereas the [100]-oriented forsterite adopts an unknown phase at 122 GPa. The first two sharp diffraction peaks of amorphous Mg 2 SiO 4 show a similar trend with compression as those observed for MgSiO 3 in both recent static- and laser-driven shock experiments. This study provides new insight into the transformation of forsterite under nanosecond-duration shock loading. This work emphasizes the importance of formation of metastable phases along the Hugoniot and adds to evidence that the 300-K single-crystal diamond anvil cell experiments have relevance for understanding structures formed under shock compression. In particular, the metastable phase forsterite III has now been shown to form under dynamic compression from 10s to 100s of nanoseconds as well as under 300-K static compression. Upon compression to higher pressures, Mg 2 SiO 4 transforms to an amorphous phase. These results have broad relevance for understanding the behavior of silicates under dynamic compression.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Stability of a Mixed–Valence Hydrous Iron–Rich Oxide: Implications for Water Storage and Dynamics in the Deep Lower Mantle

Incorporation of water into mantle compositions can have significant effects on the phase relations in the systems. Here, we synthesized an iron-rich hexagonal hydrous phase (referred to as "HH1-phase") under the high pressure-temperature (P-T) conditions of the deep lower mantle and determined the crystal structure of the HH1-phase at 79 GPa using the multigrain crystallography method. The chemical formula obtained was Fe 12.76 O 18 H x (x ~ to 4.5) in the Fe-O-H system. To demonstrate the role of HH1-phase for water storage in multicomponent systems relevant to mantle compositions, we investigated the stability of HH1-phase in both MgO-rich pyrolitic and SiO 2 -rich basaltic compositions. Our results indicate that the HH1-phase serves as major water storage in a pyrolitic composition, whereas the Al-rich CaCl 2 -type δ-phase and SiO 2 phase are major water storage phases in a SiO 2 -rich basaltic composition. Incorporation of considerable amounts of SiO 2 , MgO, and Al 2 O 3 into the HH1-phase expands its stability field from 98 GPa in the Fe-Al-O-H system to at least 108 GPa (corresponding to similar to 2,400 km depth) in the Mg-Si-Al-Fe-O-H system. Plumes of hot upwelling rock rooted at the base of the lower mantle have been proposed as a possible origin of hotspot volcanoes. The hydrous Fe-rich HH1-phase, if included into the material of upwelling plumes, will decompose on its rising to the upper part of the lower mantle and release water. Our results should provide constraints on water storage in the deep lower mantle and have implications for deep mantle dynamics.

58 GEOSCIENCES↗
DOE OSTI2024

Switching the spin cycloid in BiFeO3 with an electric field

Abstract Bismuth ferrite (BiFeO 3 ) is a multiferroic material that exhibits both ferroelectricity and canted antiferromagnetism at room temperature, making it a unique candidate in the development of electric-field controllable magnetic devices. The magnetic moments in BiFeO 3 are arranged into a spin cycloid, resulting in unique magnetic properties which are tied to the ferroelectric order. Previous understanding of this coupling has relied on average, mesoscale measurements. Using nitrogen vacancy-based diamond magnetometry, we observe the magnetic spin cycloid structure of BiFeO 3 in real space. This structure is magnetoelectrically coupled through symmetry to the ferroelectric polarization and this relationship is maintained through electric field switching. Through a combination of in-plane and out-of-plane electrical switching, coupled with ab initio studies, we have discovered that the epitaxy from the substrate imposes a magnetoelastic anisotropy on the spin cycloid, which establishes preferred cycloid propagation directions. The energy landscape of the cycloid is shaped by both the ferroelectric degree of freedom and strain-induced anisotropy, restricting the spin spiral propagation vector to changes to specific switching events.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Phonon- and defect-limited electron and hole mobility of diamond and cubic boron nitride: A critical comparison

Diamond and cBN are two of the most promising ultra-wide bandgap semiconductors for applications in high-power high-frequency electronic devices. Despite extensive studies on carrier transport in these materials, there are large discrepancies in their reported carrier mobilities. In this work, we investigate the phonon- and dopant-limited electron and hole mobilities of cBN and diamond with atomistic first-principles calculations in order to understand their fundamental upper bounds to carrier transport. Our results show that although the phonon-limited electron mobilities are comparable between cBN and diamond, the hole mobility is significantly lower in cBN due to its heavier hole effective mass. Moreover, although lattice scattering dominates the mobility at low doping, neutral impurity scattering becomes the dominant scattering mechanism at higher dopant concentrations due to the high dopant ionization energies. Our analysis provides critical insights and reveals the intrinsic upper limits to the carrier mobilities of diamond and cBN as a function of doping and temperature for applications in high-power electronic devices.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Assessing the source of error in the Thomas–Fermi–von Weizsäcker density functional

We investigate the source of error in the Thomas–Fermi–von Weizsäcker (TFW) density functional relative to Kohn–Sham density functional theory (DFT). In particular, through numerical studies on a range of materials, for a variety of crystal structures subject to strain and atomic displacements, we find that while the ground state electron density in TFW orbital-free DFT is close to the Kohn–Sham density, the corresponding energy deviates significantly from the Kohn–Sham value. Here, we show that these differences are a consequence of the poor representation of the linear response within the TFW approximation for the electronic kinetic energy, confirming conjectures in the literature. In so doing, we find that the energy computed from a non-self-consistent Kohn–Sham calculation using the TFW electronic ground state density is in very good agreement with that obtained from the fully self-consistent Kohn–Sham solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Design, calibration, and performance of a uniaxial pressure cell for neutron scattering studies of quantum magnetism

Here we provide an overview of a pressure cell designed to apply uniaxial pressure to single crystals for the study, by neutron scattering techniques, of strongly correlated magnetic systems and, in particular, quantum magnets. A detailed overview of the pressure cell components, their requirements, and links to the scientific and technical specifications are presented. The pressure cell is able to accommodate a 200 mm 3 single crystal that can be pressurized up to 2 GPa at cryogenic temperatures. The pressure cell is consistent with the requirements of inelastic neutron scattering and, importantly, neutron polarization analysis. A particular strength of the uniaxial pressure cell is the highly uniform and low background for a wide scattering angle of 360° horizontally and ±20° vertically. We show the performance of the uniaxial pressure cell using a relevant neutron scattering instrument, the polarized diffuse scattering instrument, D7. The experiments confirm that the cell complies with the scientific and technical requirements. This uniaxial pressure cell will provide a useful additional tool in the sample environment suite available for the study of quantum magnetism.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

High pressure melt line of nickel using a generalized embedded atomic method potential

As the second most abundant metal in the Earth's core, nickel plays an important role in determining the structure and temperature of the Earth's core. Yet, the melt line of Ni at pressures corresponding to the Earth's core has not been explored in the literature. Many previous experimental and simulation efforts have reported the melting point of Ni at pressures below 100 GPa, but there exist large discrepancies, most of which have persisted due to various experimental and simulation bottlenecks in handling extreme pressure and temperature conditions. We adopted the generalized embedded atom method, which overcomes the limitations of existing interatomic potentials, to probe phase stability and phase boundaries of Ni at pressures between 50 and 500 GPa. Further, the potential was validated by comparing the cold curves, phonon dispersion curves, and enthalpies of fusion with ab initio density functional theory calculations. Our analysis shows that face centered cubic (FCC) is stable, and the hexagonal close packed (HCP) and body centered cubic (BCC) phases are metastable close to the melt line. Melting temperatures at different pressures were obtained from two-phase co-existence simulations and take the following functional form: $T$ m = $1969.23+19.15P-0.012P$ 2 . In contrast to iron, differences between the melting points of the stable and metastable phases of Ni are less than 250 K at 300 GPa, and the difference in melting points of the metastable BCC and HCP phases changes sign at 500 GPa, which implies that the phase transition mechanisms during solidification can be very complex.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Phase Transitions in (Mg,Fe) 2 SiO 4 Olivine under Shock Compression

The response of forsterite, Mg 2 SiO 4 , under dynamic compression is of fundamental importance for understanding its phase transformations and high-pressure behavior. Here, we have carried out an in situ X-ray diffraction study of laser-shocked polycrystalline and single-crystal forsterite from 19 to 122 GPa using the Matter in Extreme Conditions end-station of the Linac Coherent Light Source. Under laser-based shock loading, forsterite does not transform to the high-pressure equilibrium assemblage of MgSiO 3 bridgmanite and MgO periclase, as has been suggested previously. Instead, we observe forsterite and forsterite III, a metastable polymorph of Mg 2 SiO 4 , coexisting in a mixed-phase region from 33 to 75 GPa for both polycrystalline and single-crystal samples. Densities inferred from X-ray diffraction are consistent with earlier gas-gun shock data. At higher stress, the response is sample-dependent. Polycrystalline samples undergo amorphization above 79 GPa. For [010]- and [001]-oriented crystals, a mixture of crystalline and amorphous material is observed to 108 GPa, whereas the [100]-oriented forsterite adopts an unknown phase at 122 GPa. The first two sharp diffraction peaks of amorphous Mg 2 SiO 4 show a similar trend with compression as those observed for MgSiO 3 in both recent static- and laser-driven shock experiments. This study provides new insight into the transformation of forsterite under nanosecond-duration shock loading. This work emphasizes the importance of formation of metastable phases along the Hugoniot and adds to evidence that the 300-K single-crystal diamond anvil cell experiments have relevance for understanding structures formed under shock compression. In particular, the metastable phase forsterite III has now been shown to form under dynamic compression from 10s to 100s of nanoseconds as well as under 300-K static compression. Upon compression to higher pressures, Mg 2 SiO 4 transforms to an amorphous phase. These results have broad relevance for understanding the behavior of silicates under dynamic compression.

36 MATERIALS SCIENCE↗
NASA NTRS2011

Development of a Practical Broadband Active Vibration Control System

The goal of this work is to develop robust, lightweight, and low-power control units that can be used to suppress structural vibration in flexible aerospace structures. In particular, this paper focuses on active damping, which is implemented using compact decentralized control units distributed over the structure. Each control unit consists of a diamond-shaped piezoelectric patch actuator, three miniature accelerometers, and analog electronics. The responses from the accelerometers are added together and then integrated to give a signal proportional to velocity. The signal is then inverted, amplified, and applied to the actuator, which generates a control force that is out of phase with the measured velocity. This paper describes the development of the control system, including a detailed description of the control and power electronics. The paper also presents experimental results acquired on a Plexiglas window blank. Five identical control units installed around the perimeter of the window achieved 10 dB peak reductions and a 2.4 dB integrated reduction of the spatially averaged velocity of the window between 500 and 3000 Hz.

Schiller, Noah H.↗
DOE OSTI2024

Release dynamics of nanodiamonds created by laser-driven shock-compression of polyethylene terephthalate

Laser-driven dynamic compression experiments of plastic materials have found surprisingly fast formation of nanodiamonds (ND) via X-ray probing. This mechanism is relevant for planetary models, but could also open efficient synthesis routes for tailored NDs. We investigate the release mechanics of compressed NDs by molecular dynamics simulation of the isotropic expansion of finite size diamond from different P-T states. Analysing the structural integrity along different release paths via molecular dynamic simulations, we found substantial disintegration rates upon shock release, increasing with the on-Hugnoiot shock temperature. We also find that recrystallization can occur after the expansion and hence during the release, depending on subsequent cooling mechanisms. Our study suggests higher ND recovery rates from off-Hugoniot states, e.g., via double-shocks, due to faster cooling. Laser-driven shock compression experiments of polyethylene terephthalate (PET) samples with in situ X-ray probing at the simulated conditions found diamond signal that persists up to 11 ns after breakout. In the diffraction pattern, we observed peak shifts, which we attribute to thermal expansion of the NDs and thus a total release of pressure, which indicates the stability of the released NDs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Advancing neutron diffraction for accurate structural measurement of light elements at megabar pressures

Over the last 60 years, the diamond anvil cell (DAC) has emerged as the tool of choice in high pressure science because materials can be studied at megabar pressures using X-ray and spectroscopic probes. In contrast, the pressure range for neutron diffraction has been limited due to low neutron flux even at the strongest sources and the resulting large sample sizes. Here, we introduce a neutron DAC that enables break-out of the previously limited pressure range. Key elements are ball-bearing guides for improved mechanical stability, gem-quality synthetic diamonds with novel anvil support and improved in-seat collimation. We demonstrate a pressure record of 1.15 Mbar and crystallographic analysis at 1 Mbar on the example of nickel. Additionally, insights into the phase behavior of graphite to 0.5 Mbar are described. These technical and analytical developments will further allow structural studies on low-Z materials that are difficult to characterize by X-rays.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1992

Infrared spectroscopy of dense clouds in the C-H stretch region - Methanol and 'diamonds'

The paper presents high spectral resolution studies in the 3100-2600/cm range of the protostars NGC 7538 IRS9, W33A, W3 IRS 5, and S140 IRS 1. Well-resolved absorption bands at about 2825/cm and 2880/cm were found superposed on the LF wing of the strong O-H stretch feature. The 2880/cm band, previously detected toward W33A, is also in the spectrum of NGC 7538 IRS 9. The relative strength of these two bands varies, showing that they are associated with two different carriers. The new band at about 2880/cm falls near the position of C-H stretching vibrations in tertiary carbon atoms. The strength of this feature, in combination with the lack of strong features associated with primary and secondary carbon atoms, suggests that the carrier of the new feature has a diamondlike structure. This new feature is tentatively attributed to interstellar 'diamonds'. The detection of this band in the spectra of all four dense molecular clouds suggests that the carrier is ubiquitous in dense clouds.

Allamandola, L. J.↗
NASA NTRS1981

Application of surface analysis to solve problems of wear

Results are presented for the use of surface analytical tools including field ion microscopy, Auger emission spectroscopy analysis (AES), cylindrical mirror Auger analysis and X-ray photoelectron spectroscopy (XPS). Data from the field ion microscope reveal adhesive transfer (wear) at the atomic level with the formation of surface compounds not found in the bulk, and AES reveals that this transfer will occur even in the presence of surface oxides. Both AES and XPS reveal that in abrasive wear with silicon carbide and diamond contacting the transition metals, the surface and the abrasive undergo a chemical or structural change which effects wear. With silicon carbide, silicon volatilizes leaving behind a pseudo-graphitic surface and the surface of diamond is observed to graphitize.

Buckley, D. H.↗
DOE OSTI2022

All-Inorganic Open-Framework Chalcogenides, A 3 Ga 5 S 9 · x H 2 O ( A = Rb and Cs), Exhibiting Ultrafast Uranyl Remediation and Illustrating a Novel Post-Synthetic Preparation of Open-Framework Oxychalcogenides

Fast and effective uranyl sequestration is of interest to the nuclear industry. Recently layered chalcogenide materials have demonstrated fast, selective, and efficient sorption properties towards uranyl cations and the development and investigation of new types of chalcogenide materials continues to be of interest and represents an intriguing option for uranyl remediation. Three new all-inorganic A 3 Ga 5 S 9 ·xH 2 O (A = Rb, Rb/Cs, and Cs) open-framework chalcogenides were obtained via an in-situ alkali carbonate to alkali sulfide conversion process achieved under mild hydrothermal conditions. The structures of the all-inorganic open framework chalcogenides consist of a 2-fold interpenetrated diamond-like 3D framework containing pseudo-T 3 [Ga 10 S 20 ] 10– supertetrahedra. 48% of the structural volume is occupied by A + cations and water species, as established by single-crystal X-ray diffraction (SCXRD), infrared (IR) and energy-dispersive (EDS) spectroscopies. The dynamic nature of the A + cations and water molecules within the pores was investigated via single crystal X-ray diffraction as well as by IR spectroscopy monitored H 2 O to D 2 O exchange experiments. Framework stability was probed with post-synthetic treatment of A 3 Ga 5 S 9 ·xH 2 O (A = Rb and Cs) samples in acidic solutions that resulted in the formation of the oxysulfide (A/H) 3 Ga 5 S 9–y O y ·xH 2 O (A = Rb and Cs; y = 0–1), as shown by SCXRD and IR. Ion-exchange studies on A 3 Ga 5 S 9 ·xH 2 O (A = Rb and Cs) samples were carried out utilizing a uranyl acetate solution. The presence of the UO 2 2+ species in the ion-exchanged product was supported by IR and EDS spectroscopies. Batch method ion-exchange experiments on Cs 3 Ga 5 S 9 ·xH 2 O powder demonstrated fast kinetics with 95% uranyl removal from the uranyl acetate solution during the first minute, a maximum uranyl uptake capacity of 15mg/g, and the subsequent elution of uranyl species with KCl solution. Furthermore, the porous and dynamic nature of the A 3 Ga 5 S 9 ·xH 2 O framework coupled with effective UO 2 2+ ···S 2– bonding interactions makes it a good potential sorbent for uranyl remediation from aqueous media.

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

Revealing pressure-driven structural transitions in the hybrid improper ferroelectric Sr 3 Sn 2 O 7

In this work, we combine diamond anvil cell techniques and synchrotron-based infrared spectroscopy with a detailed symmetry analysis and lattice dynamics calculations to uncover a series of pressure induced structural phase transitions in the hybrid improper ferroelectric Sr 3 Sn 2 O 7 . The microscopic character of each high pressure phase is determined by comparing the measured spectrum with the predicted vibrational patterns of several related but distinct candidate space groups. Our analysis reveals a sequence of compression-induced transitions from A2 1 am ↔ Pnab ↔ Acaa ↔ I4/mmm at room temperature. Remarkably, this space group progression matches the sequence of temperature-dependent structural transitions observed in Sr 3 Sn 2 O 7 between 77 and 1000 K. Other hybrid improper ferroelectrics display a similar set of transitions, suggesting that pressure and probably strain will be very effective tuning parameters for this entire class of materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1988

Parametric weight evaluation of joined wings by structural optimization

Joined-wing aircraft employ tandem wings having positive and negative sweep and dihedral, arranged to form diamond shapes in both plan and front views. An optimization method was applied to study the effects of joined-wing geometry parameters on structural weight. The lightest wings were obtained by increasing dihedral and taper ratio, decreasing sweep and span, increasing fraction of airfoil chord occupied by structural box, and locating the joint inboard of the front wing tip.

Miura, Hirokazu↗