Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Effective properties”

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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Effect of halogenation on the nonlinear optical properties of porthyrin and substituted porphyrins

The effect that fluorine and chlorine substitution has on the nonlinear optical properties of porphyrin, tetramethylporphyrin and tetraphenylporphyrin has been theoretically studied. The calculations of nonlinear optical properties have been obtained by performing finite-field calculations on structures determined by semiempirical methods. In addition, tetra(p-chlorophenyl)porphyrin and tetra(p-bromophenyl)porphyrin were synthesized by the condensation of pyrrol and the appropriate aldehyde. Thin films of polymethylmethacrylate were obtained containing these materials, by spin coating onto glass substrates. The films were characterized by third-harmonic generation. It was determined that the experimental conditions enhance the third-order polarizability of the tetraphenylporphyrins by a factor of about 1.6.

Cardelino, Beatriz H.↗
DOE OSTI2021

Thermodynamic properties of ε -Fe with thermal electronic excitation effects on vibrational spectra

The thermodynamic properties of hexagonal-close-packed iron (ε–Fe) are essential for investigating the internal structure and dynamic properties of planetary cores. Despite their importance to planetary sciences, experimental investigations of ε–Fe at relevant conditions are still challenging. Therefore, ab initio calculations are crucial to elucidating the thermodynamic properties of this system. Here, we use a free energy calculation scheme based on the phonon gas model compatible with temperature-dependent phonon frequencies. We investigate the effects of electronic thermal excitations, which introduces a temperature dependence on phonon frequencies, and the implication for the thermodynamic properties of ε–Fe at extreme pressure (P) and temperature (T) conditions. We disregard phonon-phonon interactions, i.e., anharmonicity and their effect on phonon frequencies. Nevertheless, the current scheme is also applicable to T -dependent anharmonic frequencies. We conclude that the impact of thermal electronic excitations on vibrational properties is not significant up to ~4000 K at 200 GPa but should not be ignored at higher temperatures or pressures. However, the static free energy F st must always include the effect of thermal excitation fully in a continuum of T. Furthermore, our results for isentropic equations of state show good agreement with data from recent ramp compression experiments up to 1400 GPa conducted at the National Ignition Facility.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Understanding the effect of specimen size on the properties of fine-grain isotropic nuclear graphite for irradiation studies: Mechanical properties

Programs at Oak Ridge National Laboratory are investigating the effects of neutron irradiation in the High Flux Isotope Reactor (HFIR) on properties of fine-grain isotropic nuclear graphites. Specimens were irradiated in the HFIR flux trap, which requires using specimens that are smaller than the sizes recommended by ASTM standards. Here, this work has investigated whether subsized specimens can be used to reliably predict strength behavior. The results show that (1) tensile strength was loosely coupled to specimen volume, (2) the compression specimens had a slightly higher strength for larger volumes, (3) the uniaxial flexural strength was nearly independent of specimen effective area for one orientation whereas the other orientation showed a slight strength–size scaling Weibull behavior, and (4) equibiaxial flexural strength followed traditional strength–size scaling Weibull behavior. These results suggest that fine-grain graphite is more similar to ceramics than to medium- and large-grained graphite with respect to both the strength-limiting flaws (Griffith theory) and the effect of machining on the strength behavior. This work shows that using specimens that are smaller than ASTM recommendations are suitable for investigating the strength changes caused by neutron irradiation because the primary interest is the relative change in the strength distribution parameters rather than their absolute values.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost

Appropriately identifying and treating molecules and materials with significant multi-reference (MR) character is crucial for achieving high data fidelity in virtual high-throughput screening (VHTS). Despite development of numerous MR diagnostics, the extent to which a single value of such a diagnostic indicates the MR effect on a chemical property prediction is not well established. We evaluate MR diagnostics for over 10 000 transition-metal complexes (TMCs) and compare to those for organic molecules. We observe that only some MR diagnostics are transferable from one chemical space to another. By studying the influence of MR character on chemical properties (i.e., MR effect) that involve multiple potential energy surfaces (i.e., adiabatic spin splitting, ΔE H–L , and ionization potential, IP), we show that differences in MR character are more important than the cumulative degree of MR character in predicting the magnitude of an MR effect. Motivated by this observation, we build transfer learning models to predict CCSD(T)-level adiabatic ΔE H–L and IP from lower levels of theory. By combining these models with uncertainty quantification and multi-level modeling, we introduce a multi-pronged strategy that accelerates data acquisition by at least a factor of three while achieving coupled cluster accuracy (i.e., to within 1 kcal mol –1 MAE) for robust VHTS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1963

Metal whiskers

Metal whiskers - induced growth, growth mechanism, energy sources for growth, magnetic properties, and radiation effects

WHISKER↗
NASA NTRS1991

Micromechanics analysis of space simulated thermal stresses in composites. I - Theory and unidirectional laminates. II - Multidirectional laminates and failure predictions

A micromechanics analysis is used to study the effects of constituent properties on thermally induced stresses in continuous fiber reinforced composites. A finite element formulation is described, and results are presented for unidirectional carbon/epoxy laminates. It is shown that significant stresses develop in composites exposed to thermal excursions typical of spacecraft operating environments and that the fiber thermoelastic properties have a minimal effect on the magnitude of these stresses. The finite element micromechanics analysis is then extended to the study of multidirectional laminates using a simple global/local formulation. Damage initiation predictions are compared with experimental data, and factors controlling the initiation of damage are identified. Ways of improving the durability of composites are discussed.

Bowles, David E.↗
DOE OSTI2023

Understanding the effect of specimen size on the properties of fine-grain isotropic nuclear graphite for irradiation studies: Physical, electrical, thermal properties

Programs at Oak Ridge National Laboratory are investigating the effects of neutron irradiation in the High Flux Isotope Reactor (HFIR) on properties of fine-grain nuclear graphites. Specimens were irradiated in the HFIR flux trap, which required using specimens that are smaller than the sizes recommended by ASTM standards. Here, this work has investigated whether subsized specimens can be used to reliably determine the measured physical (density, elastic moduli, and electrical resistivity) and thermal properties (coefficient of thermal conductivity and thermal conductivity). The results show the specimen sizes in this investigation had a minimal influence on any of the measured properties. Even for the properties where size influenced the measured value (density and thermal conductivity), an explanation is provided, and the consequences can be accounted for in post-irradiation results. This work demonstrated that using subsized specimens for physical and thermal property measurements is suitable when necessary for fine-grain isotropic graphite.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Theoretical and experimental study of temperature effect on electronic and optical properties of TiO 2 : Comparing rutile and anatase

To gain fundamental understanding of the high-temperature optical gas-sensing and light-energy conversion materials, we comparatively investigate the temperature effects on the band gap and optical properties of rutile and anatase TiO 2 experimentally and theoretically. Given that the electronic structures of rutile and anatase are fundamentally different, i.e. direct band gap in rutile and indirect gap in anatase, it is not clear whether these materials exhibit different electronic structure renormalizations with temperature. Using ab initio methods, we show that the electron-phonon interaction is the dominant factor for temperature band gap renormalization compared to the thermal expansion. As a result of different contributions from the acoustic and optical phonons, the band gap is found to widen with temperature up to 300 K, and to narrow at higher temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1988

The effects of atmosphere on the tribological properties of a chromium carbide based coating for use to 760 C

The effect of atmosphere on the tribological properties of a plasma-sprayed chromium carbide based self-lubricating coating is reported. The coating contains bonded chromium carbide as the wear resistant base stock to which the lubricants silver and barium fluoride/calcium fluoride eutectic are added. It has been denoted as NASA PS200. Potential applications for the PS200 coating are cylinder wall/piston ring couples Stirling engines and foil bearing journal lubrication. Friction and wear studies were performed in helium, hydrogen, and moist air at temperatures from 25 to 760 C. In general, the atmosphere had a significant effect on both the friction and the wear of the coating and counterface material. Specimens tested in hydrogen, a reducing environment, exhibited the best tribological properties. Friction and wear increased in helium and air but are still within acceptable limits for intended applications. A variety of X-ray analyses was performed on the test specimens in an effort to explain the results. The following conclusions are made: (1) As the test atmosphere becomes less reducing, the coating experiences a higher concentration level of chromic oxide at the sliding interface which increases both the friction and wear. (2) Beneficial silver transfer from the parent coating to the counter-face material is less effective in air than in helium or hydrogen. (3) There may be a direct relationship between chromic oxide level present at the sliding interface and the friction coefficient.

Dellacorte, Christopher↗
NASA NTRS2002

Effects of Thermal Exposure on Properties of Al-Li Alloys

Aluminum-Lithium (Al-Li) alloys offer significant performance benefits for aerospace structural applications due to their higher specific properties compared with conventional Al alloys. For example, the application of Al-Li alloy 2195 to the space shuffle external cryogenic fuel tank resulted in weight savings of over 7,000 lb, enabling successful deployment of International Space Station components. The composition and heat treatment of 2195 were optimized specifically for strength-toughness considerations for an expendable cryogenic tank. Time-dependent properties related to reliability, such as thermal stability, fatigue, and corrosion, will be of significant interest when materials are evaluated for a reusable cryotank structure. Literature surveys have indicated that there is limited thermal exposure data on Al-Li alloys. The effort reported here was designed to establish the effects of thermal exposure on the mechanical properties and microstructure of Al-Li alloys C458, L277, and 2195 in plate gages. Tensile, fracture toughness, and corrosion resistance were evaluated for both parent metal and friction stir welds (FSW) after exposure to temperatures as high as 300 F for up to 1000 hrs. Microstructural changes were evaluated with thermal exposure in order to correlate with the observed data trends. The ambient temperature parent metal data showed an increase in strength and reduction in elongation after exposure at lower temperatures. Strength reached a peak with intermediate temperature exposure followed by a decrease at highest exposure temperature. Friction stir welds of all alloys showed a drop in elongation with increased length of exposure. Understanding the effect of thermal exposure on the properties and microstructure of Al-Li alloys must be considered in defining service limiting temperatures and exposure times for a reusable cryotank structure.

Shah, Sandeep↗
DOE OSTI2021

Effects of Irradiation on Thermal Properties of Polyurethane Foam

Polyurethane foam is used as a thermal insulator, fire protective material, and impact absorber in the 9977 shipping package. The 9977 shipping package is used to transport special nuclear materials (SNM), and store SNM in the K-area complex at the Savannah River Site. The primary fire-retardant mechanism in the foam is that it produces intumescent char when exposed to high temperatures. Intumescence occurs in the direction of heat application and can allow the foam to “repair” cracks in the event of a mechanical impact, in addition to serving as a secondary thermal barrier with decreased heat conductivity. Because the foam is being used for long-term storage applications, it is vital that it retain its physical, thermal, and mechanical properties over the course of time and with the events of exposure of heat and irradiation. The goal of this project was to determine the effects of gamma irradiation on the thermal properties of polyurethane foam, both in terms of cumulative irradiation and rate of irradiation. At the dose rates and cumulative doses of irradiation measured, there was no correlation between higher cumulative irradiation and thermal stability, specific heat capacity, or chemical structure. Based on the results of the experiments, the fire protective properties in the 9977 shipping containers should be retained with the expected amount of radiation exposure.

36 MATERIALS SCIENCE↗