Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “material defects”

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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Antisite Pairs Suppress the Thermal Conductivity of BAs

BAs was predicted to have an unusually high thermal conductivity with a room temperature value of 2000 W m –1 K –1 , comparable to that of diamond. However, the experimentally measured thermal conductivity of BAs single crystals is still lower than this value. To identify the origin of this large inconsistency, we investigate the lattice structure and potential defects in BAs single crystals at the atomic scale using aberration-corrected scanning transmission electron microscopy (STEM). Rather than finding a large concentration of As vacancies ( V As ), as widely thought to dominate the thermal resistance in BAs, our STEM results show an enhanced intensity of some B columns and a reduced intensity of some As columns, suggesting the presence of antisite defects with As B (As atom on a B site) and B As (B atom on an As site). Additional calculations show that the antisite pair with As B next to B As is preferred energetically among the different types of point defects investigated and confirm that such defects lower the thermal conductivity for B As . Using a concentration of 1.8(8)% (6.6 ± 3.0 × 10 20 cm –3 in density) for the antisite pairs estimated from STEM images, the thermal conductivity is estimated to be 65–100 W m –1 K –1 , in reasonable agreement with our measured value. Our study suggests that As B –B As antisite pairs are the primary lattice defects suppressing thermal conductivity of B As . Possible approaches are proposed for the growth of high-quality crystals or films with high thermal conductivity. In conclusion by employing a combination of state-of-the-art synthesis, STEM characterization, theory, and physical insight, this work models a path toward identifying and understanding defect-limited material functionality.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Inelastic neutron spectra of polyacrylonitrile-based carbon fibers

We present the vibrational spectra of polyacrylonitrile-based carbon fibers collected using inelastic neutron scattering. We ascertain the behavior of a broad range of vibrational spectra that are optically silent, and demonstrate a direct connection between these modes and thermomechanical properties of the fibers. We show directionally dependent coupling of hydrogen in the carbon fiber matrix, which is directly linked to mechanical properties. Further, we show hydrogen preferentially couples to the midband of the vibrational spectrum, and that there are higher overall mode populations in the traditional Raman D–G intervalley region, suggesting involvement of these modes in tensile strength reduction and transport properties.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Identification of microscopic hole-trapping mechanisms in nitride semiconductors

Hole trapping has been observed in nitride heterostructure devices, where the Fermi level is in the vicinity of the valence-band maximum. Using hybrid density functional calculations, we examine microscopic mechanisms for hole trapping in GaN and AlN. In a defect-free material, hole trapping does not spontaneously occur, but trapping can occur in the vicinity of impurities, such as C-a common unintentional impurity in nitrides. As a result, using Schrodinger-Poisson simulations, we assess the effects of C-derived hole traps on N-face high-electron mobility transistors, which we find to be more detrimental than the previously proposed interface traps.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Thick sputtered tantalum coatings for high-temperature energy conversion applications

Thick sputtered tantalum (Ta) coatings on polished Inconel were investigated as a potential replacement for bulk refractory metal substrates used for high-temperature emitters and absorbers in thermophotovoltaic energy conversion applications. In these applications, high-temperature stability and high reflectance of the surface in the infrared wavelength range are critical in order to sustain operational temperatures and reduce losses due to waste heat. The reflectance of the coatings (8 and 30 μm) was characterized with a conformal protective hafnia layer as-deposited and after one hour anneals at 700, 900, and 1100 °C. To further understand the high-temperature performance of the coatings, the microstructural evolution was investigated as a function of annealing temperature. X-ray diffraction was used to analyze the texture and residual stress in the coatings at four reflections (220, 310, 222, and 321), as-deposited and after anneal. No significant changes in roughness, reflectance, or stress were observed. No delamination or cracking occurred, even after annealing the coatings at 1100 °C. Overall, the results of this study suggest that the thick Ta coatings are a promising alternative to bulk substrates and pave the way for a relatively low-cost and easily integrated platform for nanostructured devices in high-temperature energy conversion applications.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Thermal Interface Conductance Between Aluminum and Silicon by Molecular Dynamics Simulations

The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The findings demonstrate the size dependence of the interface thermal conductance and the effect of electron–phonon coupling on the interface thermal conductance. To understand the mechanism of interface resistance, the vibration power spectra are calculated. We postulate that the atomic level disorder near the interface is an important aspect of interfacial phonon transport, which leads to a modification of the phonon states near the interface. There, the vibrational spectrum near the interface greatly differs from the bulk. This change in the vibrational spectrum affects the results predicted by AMM and DMM theories and indicates new physics is involved with phonon transport across interfaces.

42 ENGINEERING↗
DOE OSTI2013

Gallium arsenide thermal conductivity and optical phonon relaxation times from first-principles calculations

Thermal conductivity of crystalline GaAs is calculated using first-principles lattice dynamics. The harmonic and cubic force constants are obtained by fitting them to the force-displacement data from density functional theory calculations. Phonon dispersion is calculated from a dynamical matrix constructed using the harmonic force constants and phonon relaxation times are calculated using Fermi's Golden rule. The calculated GaAs thermal conductivity agrees well with experimental data. Thermal conductivity accumulations as a function of the phonon mean free path and as a function of the wavelength are obtained. Our results predict a significant size effect on the GaAs thermal conductivity in the nanoscale. Relaxation times of optical phonons and their contributions from different scattering channels are also studied. Such information will help the understanding of hot phonon effects in GaAs-based devices.

42 ENGINEERING↗
DOE OSTI2017

Scalable fabrication of coupled NV center - photonic crystal cavity systems by self-aligned N ion implantation

Towards building large-scale integrated photonic systems for quantum information processing, spatial and spectral alignment of single quantum systems to photonic nanocavities is required. In this paper, we demonstrate spatially targeted implantation of nitrogen vacancy (NV) centers into the mode maximum of 2-d diamond photonic crystal cavities with quality factors up to 8000, achieving an average of 1.1 ± 0.2 NVs per cavity. Nearly all NV-cavity systems have significant emission intensity enhancement, reaching a cavity-fed spectrally selective intensity enhancement, F int , of up to 93. Although spatial NV-cavity overlap is nearly guaranteed within about 40 nm, spectral tuning of the NV’s zero-phonon-line (ZPL) is still necessary after fabrication. To demonstrate spectral control, we temperature tune a cavity into an NV ZPL, yielding F ZPL int ~5 at cryogenic temperatures.

36 MATERIALS SCIENCE↗