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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 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Controlling thermoelectric transport via native defects in the diamond-like semiconductors Cu 2 HgGeTe 4 and Hg 2 GeTe 4

Diamond like semiconductors (DLS) have emerged as candidates for thermoelectric energy conversion. Towards understanding and optimizing performance, we present a comprehensive investigation of the electronic properties of two DLS phases, quaternary Cu 2 HgGeTe 4 and related ordered vacancy compound Hg 2 GeTe 4 , including thermodynamic stability, defect chemistry, and transport properties. To establish the thermodynamic link between the related but distinct phases, the stability region for both is visualized in chemical potential space. In spite of their similar structure and bonding, we show that the two materials exhibit reciprocal behaviors for dopability. Cu 2 HgGeTe 4 is degenerately p-type in all environments despite its wide stability region, due to the presence of low-energy acceptor defects V Cu and Cu Hg and is resistant to extrinsic n-type doping. Meanwhile Hg 2 GeTe 4 has a narrow stability region and intrinsic behavior due to the relatively high formation energy of native defects, but presents an opportunity for bi-polar doping. While these two compounds have similar structure, bonding, and chemical constituents, the reciprocal nature of their dopability emerges from significant differences in band edge positions. A Brouwer band diagram approach is utilized to visualize the role of native defects on carrier concentrations, dopability, and transport properties. Here this study elucidates the doping asymmetry between two solid-solution forming DLS phases Cu 2 HgGeTe 4 and Hg 2 GeTe 4 by revealing the defect chemistry of each compound, and suggests design strategies for defect engineering of DLS phases.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Computational discovery of a tetragonal MBene phase: diamond-shaped boron lattices, viable MAB precursors, and selective CO 2 reduction

MBenes are a class of two-dimensional transition-metal borides derived from layered MAB phases. Here, we use first-principles calculations to predict a new tetragonal MB (1 : 1) MBene phase featuring a diamond-shaped B–B lattice and systematically assess its phase stability, synthetic accessibility, and catalytic performance towards the CO 2 reduction reaction (CO 2 RR). Four tetragonal configurations are benchmarked against known hexagonal and orthorhombic phases, and a multi-tier screening identifies six robust members (CrB, FeB, MoB, WB, IrB, and PtB). Exploration of the I4/mmm MAB space reveals 11 viable precursors, including the experimentally synthesized Ir 2 ZnB 2 , which validates our screening approach. CO 2 RR free-energy diagrams show that CrB favors CH 3 OH while FeB, MoB, WB, IrB, and PtB preferentially yield HCOOH. The corresponding limiting potentials are competitive with, and in some cases superior to, those reported for state-of-the-art orthorhombic and hexagonal MBenes. These findings expand the MBene landscape by establishing a tetragonal phase with structural, synthetic, and catalytic promise.

Lu, Linguo [University of Puerto Rico, San Juan, P↗
DOE OSTI2013

A first principles study of the lattice stability of diamond-structure semiconductors under intense laser irradiation

Using density-functional linear-response theory, we calculated the phonon dispersion curves for the diamond structural elemental semiconductors of Ge, C and zinc-blende structure semiconductors of GaAs, InSb at different electronic temperatures. We found that the transverse-acoustic phonon frequencies of C and Ge become imaginary as the electron temperature is elevated, which means the lattices of C and Ge become unstable under intense laser irradiation. These results are very similar with previous theoretical and experimental results for Si. For GaAs and InSb, not only can be obtained the similar results for their transverse-acoustic modes, but also their LO-TO splitting gradually decreases as the electronic temperature is increased. It means that the electronic excitation weakens the strength of the ionicity of ionic crystal under intense laser irradiation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Complete characterization by Raman spectroscopy of the structural properties of thin hydrogenated diamond-like carbon films exposed to rapid thermal annealing

We have demonstrated that multi-wavelength Raman and photoluminescence spectroscopies are sufficient to completely characterize the structural properties of ultra-thin hydrogenated diamond-like carbon (DLC:H) films subjected to rapid thermal annealing (RTA, 1 s up to 659 °C) and to resolve the structural differences between films grown by plasma-enhanced chemical vapor deposition, facing target sputtering and filtered cathodic vacuum arc with minute variations in values of mass density, hydrogen content, and sp³ fraction. In order to distinguish unequivocally between films prepared with different density, thickness, and RTA treatment, a new method for analysis of Raman spectra was invented. This newly developed analysis method consisted of plotting the position of the Raman G band of carbon versus its full width at half maximum. Moreover, we studied the passivation of non-radiative recombination centers during RTA by performing measurements of the increase in photoluminescence in conjunction with the analysis of DLC:H networks simulated by molecular dynamics. The results show that dangling bond passivation is primarily a consequence of thermally-induced sp² clustering rather than hydrogen diffusion in the film.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Using stepped anvils to make even insulation layers in laser-heated diamond-anvil cell samples

Here, we describe a method to make even insulation layers for high-pressure laser-heated diamond-anvil cell samples using stepped anvils. Moreover, the method works for both single-sided and double-sided laser heating using solid or fluid insulation. The stepped anvils are used as matched pairs or paired with a flat culet anvil to make gasket insulation layers and not actually used at high pressures; thus, their longevity is ensured. We also compare the radial temperature gradients and Soret diffusion of iron between self-insulating samples and samples produced with stepped anvils and find that less pronounced Soret diffusion occurs in samples with even insulation layers produced by stepped anvils.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Combined laser ultrasonics, laser heating, and Raman scattering in diamond anvil cell system

Here, we developed a multi-functional in situ measurement system under high pressure equipped with a laser ultrasonics (LU) system, Raman device, and laser heating system (LU-LH) in a diamond anvil cell (DAC). The system consists of four components: (1) a LU-DAC system (probe and pump lasers, photodetector, and oscilloscope) and DAC; (2) a fiber laser, which is designed to allow precise control of the total power in the range from 2 to 100 W by changing the diode current, for heating samples; (3) a spectrometer for measuring the temperature of the sample (using black body radiation), fluorescence spectrum (spectrum of the ruby for pressure measurement), and Raman scattering measurements inside a DAC under high pressure and high temperature (HPHT) conditions; and (4) an optical system to focus laser beams on the sample and image it in the DAC. The system is unique and allows us to do the following: (a) measure the shear and longitudinal velocities of non-transparent materials under HPHT; (b) measure temperature in a DAC under HPHT conditions using Planck’s law; (c) measure pressure in a DAC using a Raman signal; and (d) measure acoustical properties of small flat specimens removed from the DAC after HPHT treatment. In this report, we demonstrate that the LU-LH-DAC system allows measurements of velocities of the skimming waves in iron at 2580 K and 22 GPa.

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

In situ study of annealing-induced strain relaxation in diamond nanoparticles using Bragg coherent diffraction imaging

Here, we observed changes in morphology and internal strain state of commercial diamond nanocrystals during high-temperature annealing. Three nanodiamonds were measured with Bragg coherent x-ray diffraction imaging, yielding three-dimensional strain-sensitive images as a function of time/temperature. Up to temperatures of 800 °C, crystals with Gaussian strain distributions with a full-width-at-half-maximum of less than 8 × 10 –4 were largely unchanged, and annealing-induced strain relaxation was observed in a nanodiamond with maximum lattice distortions above this threshold. X-ray measurements found changes in nanodiamond morphology at temperatures above 600 °C that are consistent with graphitization of the surface, a result verified with ensemble Raman measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Grain boundary dominated electrical conductivity in ultrananocrystalline diamond

Here, N-type electrically conductive ultrananocrystalline diamond (UNCD) films were deposited using the hot filament chemical vapor deposition technique with a gas mixture of H 2 , CH 4 and NH 3 . Depending on the deposition temperature and ammonia feed gas concentration, which serves as a nitrogen source, room temperature electrical conductivities in the order of 10 –2 to 5 × 10 1 S/cm and activation energies in the meV range were achieved. In order to understand the origin of the enhanced electrical conductivity and clarify the role of ammonia addition to the process gas, a set of UNCD films was grown by systematically varying the ammonia gas phase concentration. These samples were analyzed with respect to their morphology and electrical properties as well as their carbon and nitrogen bonding environments. Temperature dependent electrical conductivity measurements (300–1200 K) show that the electrical conductivity of the samples increases with temperature. The near edge x-ray absorption fine structure measurements reveal that the electrical conductivity of the UNCD films does not correlate directly with ammonia addition, but depends on the total amount of sp 2 bonded carbon in the deposited films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

A compact membrane-driven diamond anvil cell and cryostat system for nuclear resonant scattering at high pressure and low temperature

In order to study the vibrational and thermal dynamic properties of materials using the nuclear resonant inelastic X-ray scattering (NRIXS) and the hyperfine interactions and magnetic properties using the synchrotron Mössbauer spectroscopy (SMS) at simultaneously high pressure (multi-Mbar) and low temperature (T< 10 K), a new miniature panoramic diamond anvil cell (mini-pDAC) as well as a special gas membrane driven mechanism have been developed and implemented at 3ID, Advanced Photon Source. The gas membrane system allows in situ pressure tuning of the mini- pDAC at low temperature. The mini-pDAC fits into a specially designed compact liquid helium flow cryostat system to achieve low temperature, where liquid helium flows through the holder of the mini-pDAC to cool the sample more efficiently. The sample temperature as low as 9 K has been achieved. Through the membrane, the sample pressure as high as 1.4 Mbar has been generated from this mini-pDAC. The instrument has been routinely used at 3ID for NRIXS and SMS studies. In this paper, technical details of the mini-pDAC, membrane engaging mechanism and the cryostat system are described, and some experimental results are discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Mechanochemical induced structural changes in sucrose using the rotational diamond anvil cell

The response of sucrose to high-pressure and shear conditions has been studied in a rotational diamond anvil cell. Previous experiments conducted by Bridgman and Teller showed divergent behavior in regard to the existence of a rheological explosion under mechanochemical stimuli. Raman spectroscopy confirmed the existence of the isostructural Phase I to Phase II transition near 5 GPa. When subjected to high-pressure and shear, Raman spectra of Phase I showed evidence that while the sucrose molecule underwent significant molecular deformation, there was no evidence of a complete chemical reaction. In contrast, Phase II showed a near-total loss of the in-situ Raman signal in response to shear, suggesting the onset of amorphization or decomposition. The divergent behaviors of Phase I and Phase II are examined in light of the differences in the hydrogen bonding and plasticity of the material.

Ciezak-Jenkins, Jennifer A. (ORCID:000000027866353↗
DOE OSTI2019

New dynamic diamond anvil cells for tera-pascal per second fast compression x-ray diffraction experiments

Fast compression experiments performed using dynamic diamond anvil cells (dDACs) employing piezoactuators offer the opportunity to study compression-rate dependent phenomena. In this paper, we describe an experimental setup which allows us to perform time-resolved x-ray diffraction during the fast compression of materials using improved dDACs. The combination of the high flux available using a 25.6 keV x-ray beam focused with a linear array of compound refractive lenses and the two fast GaAs LAMBDA detectors available at the Extreme Conditions Beamline (P02.2) at PETRA III enables the collection of x-ray diffraction patterns at an effective repetition rate of up to 4 kHz. Compression rates of up to 160 TPa/s have been achieved during the compression of gold in a 2.5 ms fast compression using improved dDAC configurations with more powerful piezoactuators. The application of this setup to low-Z compounds at lower compression rates is described, and the high temporal resolution of the setup is demonstrated. The possibility of applying finely tuned pressure profiles opens opportunities for future research, such as using oscillations of the piezoactuator to mimic propagation of seismic waves in the Earth.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Thermomechanical response of thickly tamped targets and diamond anvil cells under pulsed hard x-ray irradiation

In the laboratory study of extreme conditions of temperature and density, the exposure of matter to high intensity radiation sources has been of central importance. Here, we interrogate the performance of multi-layered targets in experiments involving high intensity, hard x-ray irradiation, motivated by the advent of extremely high brightness hard x-ray sources, such as free electron lasers and 4th-generation synchrotron facilities. Intense hard x-ray beams can deliver significant energy in targets having thick x-ray transparent layers (tampers) around samples of interest for the study of novel states of matter and materials’ dynamics. Heated-state lifetimes in such targets can approach the microsecond level, regardless of radiation pulse duration, enabling the exploration of conditions of local thermal and thermodynamic equilibrium at extreme temperature in solid density matter. The thermal and mechanical responses of such thick layered targets following x-ray heating, including hydrodynamic relaxation and heat flow on picosecond to millisecond timescales, are modeled using radiation hydrocode simulation, finite element analysis, and thermodynamic calculations. Assessing the potential for target survival over one or more exposures and resistance to damage arising from heating and resulting mechanical stresses, this study doubles as an investigation into the performance of diamond anvil high pressure cells under high x-ray fluences. Long used in conjunction with synchrotron x-ray radiation and high power optical lasers, the strong confinement afforded by such cells suggests novel applications at emerging high intensity x-ray facilities and new routes to studying thermodynamic equilibrium states of warm, very dense matter.

Meza-Galvez, J. (ORCID:000000032699849X)↗
DOE OSTI2023

Non-thermal structural transformation of diamond driven by x-rays

Intense x-ray pulses can cause the non-thermal structural transformation of diamond. At the SACLA XFEL facility, pump x-ray pulses triggered this phase transition, and probe x-ray pulses produced diffraction patterns. Time delays were observed from 0 to 250 fs, and the x-ray dose varied from 0.9 to 8.0 eV/atom. The intensity of the (111), (220), and (311) diffraction peaks decreased with time, indicating a disordering of the crystal lattice. From a Debye–Waller analysis, the rms atomic displacements perpendicular to the (111) planes were observed to be significantly larger than those perpendicular to the (220) or (311) planes. At a long time delay of 33 ms, graphite (002) diffraction indicates that graphitization did occur above a threshold dose of 1.2 eV/atom. These experimental results are in qualitative agreement with XTANT+ simulations using a hybrid model based on density-functional tight-binding molecular dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Symmetric fielding of the largest diamond capsule implosions on the NIF

We present results for the largest diamond capsule implosions driven symmetrically on the National Ignition Facility (NIF) (inner radius of ~1050 μm) without the use of cross beam transfer in cylindrical Hohlraums. We show that the methodology of designing Hohlraum parameters in a semi-empirical way using an extensive database resulted in a round implosion. In addition, we show that the radiation flux symmetry is well controlled during the foot of the pulse and that swings in P2 symmetry between the inflight dense shell and hot spot are within ±4 μm and that swings around peak compression are also within the symmetry specification of ±4 μm. We observed a stronger dependence of symmetry on the capsule scale than previously observed and also observed enhanced inner beam propagation for experiments using a gas fill density of 0.3 mg/cm 3 and 1000 μm inner radius capsules. We have observed sufficient symmetry and mass remaining at near full NIF power and energy, up to 480 TW and 1.9 MJ, with little laser–plasma interactions (low laser backscattered light) and predict that this design could support extended NIF energy of up to 2.1 MJ.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Carrier recombination parameters in diamond after surface boron implantation and annealing

In this study, an optical pump–probe technique was used to detect spatial distribution of carrier lifetimes across the thickness of a high-quality diamond device structure. Two samples with as-received and boron implanted surfaces were compared to assess the role of implantation and related processing on carrier recombination mechanisms. It was found that the two implanted surfaces show very different behaviors despite undergoing the same treatment. At one of the surfaces, carrier lifetimes remained relatively unchanged, indicating surface recombination rates in the 102–103 cm/s range. At the other surface, carrier lifetimes were almost a magnitude lower and correlated with the locally detected nitrogen vacancy defect that was attributed to the elevated concentration of residual nitrogen.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A physically unclonable function using NV diamond magnetometry and micromagnet arrays

A physically unclonable function (PUF) is an embedded hardware security measure that provides protection against counterfeiting. In this article, we present our work on using an array of randomly magnetized micrometer-sized ferromagnetic bars (micromagnets) as a PUF. We employ a 4μm thick surface layer of nitrogen-vacancy (NV) centers in diamond to image the magnetic field from each micromagnet in the array, after which we extract the magnetic polarity of each micromagnet using image analysis techniques. Finally, after evaluating the randomness of the micromagnet array PUF and the sensitivity of the NV readout, we conclude by discussing the possible future enhancements for improved security and magnetic readout.

Electromagnetism↗
DOE OSTI2020

Demonstration of nitrogen-incorporated ultrananocrystalline diamond photocathodes in a RF gun environment

Quantum efficiency (QE), intrinsic emittance, and robustness are the three most important figures of merit for photocathodes, the first two determine the ultimate achievable brightness of an electron beam, and the third one directly correlates with the complications of a beamline design. Nitrogen-incorporated ultrananocrystalline diamond [(N)UNCD] materials are promising candidates for photocathode applications due to their remarkable electron emission performance as well as the moderate vacuum requirement. Two (N)UNCD photocathodes have been characterized in a realistic RF gun environment with the nicely balanced performance of all three figures of merit. In this work, the QE of the first (N)UNCD cathode (stored in air for two years before the test) was found to be 3.8 x 10 –4 using a 262 nm UV laser and a cathode surface field of 30MV/m. It was found that the QE of the second (N)UNCD sample (grown days before the test) was nearly the same and, therefore, demonstrates the exceptional environmental tolerance of the material. The intrinsic emittance of (N)UNCD was measured to be 1.00 μm/mm.

36 MATERIALS SCIENCE↗