Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “PHASE STABILITY”

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 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Effect of nanoscale tin-dioxide layers on the efficiency of CdS/CdTe-based film solar elements

Comparative investigations of the output parameters and optical diode characteristics of ITO/CdS/CdTe/Cu/Au and SnO{sub 2}: F/CdS/CdTe/Cu/Au film solar cells are carried out with the aim of optimizing the design of the front electrodes. It is established that the high voltage and large filling factor of the solar elements with SnO{sub 2}: F films are caused by a lower diode saturation current density and series resistance due to the stability of the crystal structure and electrical properties of these films against chloride treatment of the base layer during device fabrication. At the same time, solar elements with an ITO front electrode exhibit a higher short-circuit current density due to the larger average light transmittance of the ITO layers. The use of nanoscale SnO{sub 2} layers in the ITO front contacts allows the efficiency of the CdS/CdTe-based solar elements to be enhanced to 11.4% on account of stabilization of the crystal structure and electrical properties of the ITO films and a possible reduction in the cadmium-sulphide-layer thickness without shunting the device structure.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Synthesis of zinc aluminate with high surface area by microwave hydrothermal method applied in the transesterification of soybean oil (biodiesel)

Highlights: • ZnAl{sub 2}O{sub 4} spinel was synthesized by the microwave hydrothermal method in only 15 or 30 min. • The powders show high specific surface area. • ZAT{sub b}15 showed activity of 52.22% for the conversion of soybean oil into biodiesel. - Abstract: Zinc aluminate is a material with high thermal stability and high mechanical strength that, owing to these properties, is used as a catalyst or support. In this work, zinc aluminate spinel was synthesized by the microwave hydrothermal method in only 15 or 30 min at a low temperature (150 °C) without templates, using only Al(NO{sub 3}){sub 3}·9H{sub 2}O, Zn(NO{sub 3}){sub 2}·6H{sub 2}O, and urea as precursors and applied in the transesterification of soybean oil. X-ray diffraction analysis showed that ZnAl{sub 2}O{sub 4} had a cubic structure without secondary phases. The nitrogen adsorption measurements (BET) revealed a high surface area (266.57 m{sup 2} g{sup −1}) for the nanopowder synthesized in 15 min. This powder showed activity of 52.22% for the catalytic conversion of soybean oil into biodiesel by transesterification.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Pressure effect on elastic, lattice dynamic and superconducting behaviour of yttrium sulfide: A first principle study

First principles calculations have been carried out to analyze structural, elastic, and dynamic stability of yttrium sulphide (YS) under hydrostatic compression. The comparison of enthalpies of rocksalt type (B1) and CsCl type cubic (B2) structures determined as a function of compression suggests the B1 → B2 transition at ∼49 GPa (the same transition occurs at ∼48 GPa at 300 K). Various physical quantities such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus have been derived from the theoretically determined equation of state. The single crystal elastic constants derived from the energy strain method agree well with the experimental values. The activation barrier between B1 and B2 phases calculated at transition point is ∼17/mRy/f.u. Our lattice dynamic calculations show that at ambient condition, the B1 phase is lattice dynamically stable, and frequencies of phonon modes in different high symmetry directions of Brillouin zone agrees well with experimental values. The B2 phase also is dynamical stable at ambient condition as well as at ∼49 GPa, supporting our static lattice calculation. The effect of temperature on volume and bulk modulus of the YS in B1 phase has also been examined. The superconducting temperature of ∼2.78 K determine at zero pressure agrees well with experimental data. The effect of pressure is found to suppress the superconducting nature of this material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Oxidation induced amorphous stabilization of the subsurface region in Zr-Cu metallic glass

In the present study, we demonstrate that selective surface oxidation of Zr{sub 70}Cu{sub 30} metallic glass can stabilize the amorphous structure in the subsurface region of the matrix. The oxidation proceeds by selective oxidation of Zr, forming monoclinic ZrO{sub 2} layer on the surface, and the subsurface layer becomes Cu-enriched due to back diffusion of Cu atoms from the oxide layer. Interestingly, in this system, the composition change in the subsurface region leads to enhancement of glass stability, forming of a double layered surface structure consisted of inner amorphous layer and outer monoclinic ZrO{sub 2} layer even when the remaining matrix is completely crystallized.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Assessment of thermodynamic stability of sapphire in eutectic molten chloride environment

The continued development of molten salt reactors requires highly efficient and stable instruments that can efficiently track monitor conditions of the molten salt during long-term application operation in both the fuel and coolant/heat transfer fluid loops. Sapphire (Al 2 O 3 ) fibers have shown tremendous potential by enabling radiation resistance and a broader operational range of temperature . Thermodynamic modeling using the ThermoCalc and the SGTE Molten Salts (SALT1) and Pure Substances (Pure5) database is done performed to understand the compatibility of Al 2 O 3 fibers with NaCl-MgCl 2 eutectic molten salt in the temperature range of 600 to 1000°C. The thermodynamic calculations show that sapphire fibers are not expected to be compatible with long term exposure to molten chloride salts within this temperature range. Furthermore, various pure metallic elements were evaluated as potential cladding materials for part of the Al 2 O 3 fibers. Based on the thermodynamic analysis, molybdenum (Mo) and nickel (Ni) could be effective cladding materials to enhance the stability of Al 2 O 3 in NaCl and MgCl 2 chloride salt molten bath in the desired temperature range. The presence of a metallic cladding leads to the suppression of aluminum dissolution from Al 2 O 3 , thus improving its stability in chloride salts. Additionally, it is also shown that Al 2 O 3 remains stable up to 2300 K in the presence of pre-existing Al 2 MgO 4 and Al 2 NiO 4 in the eutectic molten chloride bath environment.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Implications of carbon content for the processing, stability, and mechanical properties of cast and wrought Ni-based superalloy Nimonic 105

As the temperature and pressure requirements in land-based turbines for power generation increase, the shift towards more advanced alloys, e.g., Ni-based superalloys, requires improved understanding of their long-term stability and mechanical properties. Additionally, the larger size of the components also presents fabrication and cost-reduction problems. In this study, we investigated Nimonic 105 as a potential rotor material at two carbon content levels – the commonly used maximum of the alloy specification and a lower carbon content variant. Reducing the carbon content presented fabrication challenges, resulting in surface crack formation during hot working. Additionally, a lower M 6 C carbide fraction was present after fabrication/solutioning, leading to a significantly larger grain size. After the standard aging treatment, similar γ' populations formed in the two variants, however the M 6 C carbides in the high-carbon variant already started transforming to intergranular M 23 C 6 . Although we did not observe a noticeable effect on the tensile properties of the two variants, the lower carbon content alloy possessed a superior creep property – mainly due to the larger grain size as the microstructural stability was inferior. Further, upon prolonged thermal exposure, the M 6 C carbides in the low-carbon variant further decomposed to intergranular and intragranular σ and μ precipitates, as opposed to mainly M 23 C 6 as in the high-carbon variant.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Impact of total ionizing dose irradiation on Pt/SrBi{sub 2}Ta{sub 2}O{sub 9}/HfTaO/Si memory capacitors

In this work, metal-ferroelectric-insulator-semiconductor (MFIS) structure capacitors with SrBi{sub 2}Ta{sub 2}O{sub 9} (300 nm) as ferroelectric thin film and HfTaO (6 nm, 8 nm, 10 nm, and 12 nm) as insulating buffer layer were proposed and investigated. The prepared capacitors were fabricated and characterized before radiation and then subjected to {sup 60}Co gamma irradiation in steps of two dose levels. Significant irradiation-induced degradation of the electrical characteristics was observed. The radiation experimental results indicated that stability and reliability of as-fabricated MFIS capacitors for nonvolatile memory applications could become uncontrollable under strong irradiation dose and/or long irradiation time.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Phase equilibrium in argon films stabilized by homogeneous surfaces and thermodynamics of two-stage melting transition

Freezing of gases adsorbed on open surfaces (e.g., graphite) and in narrow pores is a widespread phenomenon which is a subject of a large number of publications. Modeling of the gas/liquid–solid transition is usually accomplished with a molecular simulation technique. However, quantitative analysis of the gas/liquid–solid coexistence and thermodynamic properties of the solid layer still encounters serious difficulties. This is mainly due to the effect of simulation box size on the lattice constant. Since the lattice constant is a function of loading and temperature, once the ordering transition has occurred, the simulation box size must be corrected in the course of simulation according to the Gibbs–Duhem equation. A significant problem is also associated with accurate prediction of the two-dimensional liquid–solid coexistence because of a small difference in densities of coexisting phases. The aim of this study is thermodynamic analysis of the two-dimensional phase coexistence in systems involving crystal-like free of defects layers in narrow slit pores. A special attention was paid to the determination of triple point temperatures. It is shown that intrinsic properties of argon monolayer adsorbed on the graphite surface are similar to those of isolated monolayer accommodated in the slit pore having width of two argon collision diameters. Analysis of the latter system is shown to be clearer and less time-consuming than the former one, which has allowed for explanation of the experimentally observed two-stage melting transition of argon monolayer on graphite without invoking the periodic surface potential modulation and orientational transition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Mixing antiferromagnets to tune NiFe-[IrMn/FeMn] interfacial spin-glasses, grains thermal stability, and related exchange bias properties

Spintronics devices and in particular thermally assisted magnetic random access memories require a wide range of ferromagnetic/antiferromagnetic (F/AF) exchange bias (EB) properties and subsequently of AF materials to fulfil diverse functionality requirements for the reference and storage. For the reference layer, large EB energies and high blocking temperature (T{sub B}) are required. In contrast, for the storage layer, mostly moderate T{sub B} are needed. One of the present issues is to find a storage layer with properties intermediate between those of IrMn and FeMn and in particular: (i) with a T{sub B} larger than FeMn for better stability at rest-T but lower than IrMn to reduce power consumption at write-T and (ii) with improved magnetic interfacial quality, i.e., with reduced interfacial glassy character for lower properties dispersions. To address this issue, the EB properties of F/AF based stacks were studied for various mixed [IrMn/FeMn] AFs. In addition to EB loop shifts, the F/AF magnetic interfacial qualities and the AF grains thermal stability are probed via measurements of the low- and high-temperature contributions to the T{sub B} distributions, respectively. A tuning of the above three parameters is observed when evolving from IrMn to FeMn via [IrMn/FeMn] repetitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Magnetoresistive system with concentric ferromagnetic asymmetric nanorings

A structure consisting of two concentric asymmetric nanorings, each displaying vortex remanent states, is studied with micromagnetic calculations. By orienting in suitable directions, both the asymmetry of the rings and a uniform magnetic field, the vortices chiralities can be switched from parallel to antiparallel, obtaining in this way the analogue of the ferromagnetic and antiferromagnetic configurations found in bar magnets pairs. Conditions on the thickness of single rings to obtain vortex states, as well as formulas for their remanent magnetization are given. The concentric ring structure enables the creation of magnetoresistive systems comprising the qualities of magnetic nanorings, such as low stray fields and high stability. A possible application is as contacts in spin injection in semiconductors, and estimations obtained here of magnetoresistance change for a cylindrical spin injection based device show significant variations comparable to linear geometries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Ab-initio study of B{sub 2}-type technetium AB (A=Tc, B=Nb and Ta) intermetallic compounds

The structural, electronic and elastic properties of AB type (A = Tc, B = Nb and Ta) technetium intermetallic compounds are studied using full potential linearized plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The calculated lattice parameters agree well with the experimental results. The elastic constants obey the stability criteria for cubic system. Ductility for these compounds has been analyzed using the Pugh’s rule and Cauchy’s pressure and found that all the compounds are ductile in nature. Bonding nature is discussed in terms of Fermi surface and band structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Enumeration and stability analysis of simple periodic orbits in β-Fermi Pasta Ulam lattice

We study the well-known one-dimensional problem of N particles with a nonlinear interaction. The special case of quadratic and quartic interaction potential among nearest neighbours is the β-Fermi-Pasta-Ulam model. We enumerate and classify the simple periodic orbits for this system and find the stability zones, employing Floquet theory. Such stability analysis is crucial to understand the transition of FPU lattice from recurrences to globally chaotic behavior, energy transport in lower dimensional system, dynamics of optical lattices and also its impact on shape parameter of bio-polymers such as DNA and RNA.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Electronic properties of graphene nanoribbons: A density functional investigation

Density functional theory calculations have been performed on graphene nano ribbons (GNRs) to investigate the electronic properties as a function of chirality, size and hydrogenation on the edges. The calculations were performed on GNRs with armchair and zigzag configurations with 28, 34, 36, 40, 50, 56, 62, 66 carbon atoms. The structural stability of AGNR and ZGNR increases with the size of nanoribbon where as hydrogenation of GNR tends to lowers their structural stability. All GNRs considered have shown semiconducting behavior with HOMO-LUMO gap decreasing with the increase in the GNR size. The hydrogenation of GNR decreases its HOMO-LUMO gap significantly. The results are in agreement with the available experimental and theoretical results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Time-dependent density functional theory for open systems with a positivity-preserving decomposition scheme for environment spectral functions

Understanding electronic dynamics on material surfaces is fundamentally important for applications including nanoelectronics, inhomogeneous catalysis, and photovoltaics. Practical approaches based on time-dependent density functional theory for open systems have been developed to characterize the dissipative dynamics of electrons in bulk materials. The accuracy and reliability of such approaches depend critically on how the electronic structure and memory effects of surrounding material environment are accounted for. In this work, we develop a novel squared-Lorentzian decomposition scheme, which preserves the positive semi-definiteness of the environment spectral matrix. The resulting electronic dynamics is guaranteed to be both accurate and convergent even in the long-time limit. The long-time stability of electronic dynamics simulation is thus greatly improved within the current decomposition scheme. The validity and usefulness of our new approach are exemplified via two prototypical model systems: quasi-one-dimensional atomic chains and two-dimensional bilayer graphene.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Development of microheaters for gas sensor with an AT-Mega 8535 temperature controller using a PWM (pulse width modulation) method

Microheater is the main component in gas sensor characterized by their sensitivity, selectivity, and time response of gas sensor which is depend on the microheater temperature stability. A Cu microheater was developed and utilized AT-Mega 8535 controller using a PWM (pulse width modulation) method. This control system is interfaced to the PC to observe the real time temperature response of the microheater. Three initial resistance (R0) variations of microheater were developed in an open loop control system. The power characteristic of designed microheater depends on the specified microheater initial resistance. The smaller R0, the less power required to reach a temperature setting value. The developed microheater was designed to reach a temperature setting value of 250°C having resistance 0.531 Ω for 1.979 Watt and 0.265 Ω for 1.072 Watt respectively. The results of the investigation on the control performances shows microheater-control system achieved operating temperature up to 250°C. The response of the temperature control shows smallest R0 resulted in a high stability with short settling time, short delay time and small ripple for temperature setting values higher than 150°C. The obtained error of microheater temperature with R0 = 0.265 is 8.596 %. It is concluded that the developed microheater can be utilized as a component of a gas sensor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Interdiffusion in W/Si Multilayers with Boron Carbide Interlayers

W/Si multilayers with B{sub 4}C as a diffusion barrier were deposited using ion beam sputtering technique. It was found that incorporation of B{sub 4}C at both interfaces of Si enhances the reflectivity of the multilayer. Though the interface of W/Si or W/B{sub 4}C has been studied in literature, what happens at Si/B{sub 4}C interfaces is largely unknown. This is primarily due to absence of contrast between Si/B{sub 4}C for x-rays. For neutrons there is significant contrast between Si and B{sub 4}C, therefore we used neutron reflectivity to study thermal stability of Si/B{sub 4}C multilayers. It was found that up to an annealing temperature of 573 K, the multilayer remains intact however at higher temperature interdiffusion starts.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Co{sub 2}FeAl based magnetic tunnel junctions with BaO and MgO/BaO barriers

We succeed to integrate BaO as a tunneling barrier into Co{sub 2}FeAl based magnetic tunnel junctions (MTJs). By means of Auger electron spectroscopy it could be proven that the applied annealing temperatures during BaO deposition and afterwards do not cause any diffusion of Ba neither into the lower Heusler compound lead nor into the upper Fe counter electrode. Nevertheless, a negative tunnel magnetoresistance (TMR) ratio of -10% is found for Co{sub 2}FeAl (24 nm) / BaO (5 nm) / Fe (7 nm) MTJs, which can be attributed to the preparation procedure and can be explained by the formation of Co- and Fe-oxides at the interfaces between the Heusler and the crystalline BaO barrier by comparing with theory. Although an amorphous structure of the BaO barrier seems to be confirmed by high-resolution transmission electron microscopy (TEM), it cannot entirely be ruled out that this is an artifact of TEM sample preparation due to the sensitivity of BaO to moisture. By replacing the BaO tunneling barrier with an MgO/BaO double layer barrier, the electric stability could effectively be increased by a factor of five. The resulting TMR effect is found to be about +20% at room temperature, although a fully antiparallel state has not been realized.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Synthesis and photocatalytic performance of an efficient Ag@AgBr/K{sub 2}Ti{sub 4}O{sub 9} composite photocatalyst under visible light

Highlights: • The plasmatic Ag@AgBr sensitized K{sub 2}Ti{sub 4}O{sub 9} composite photocatalysts. • Ag@AgBr greatly increased visible light absorption for K{sub 2}Ti{sub 4}O{sub 9}. • The plamonic photocatalysts exhibited enhanced activity for the degradation of RhB. - Abstract: Ag@AgBr nanoparticle-sensitized K{sub 2}Ti{sub 4}O{sub 9} composite photocatalysts (Ag@AgBr/K{sub 2}Ti{sub 4}O{sub 9}) were prepared by a facile precipitation–photoreduction method. The photocatalytic activities of the Ag@AgBr/K{sub 2}Ti{sub 4}O{sub 9} nanocomposites were evaluated for photocatalytic degradation of (RhB) under visible light irradiation. The composites exhibited excellent visible light absorption, which was attributable to the surface plasmon effect of Ag nanoparticles. The Ag@AgBr was uniformly scattered on the surface of K{sub 2}Ti{sub 4}O{sub 9} and possessed sizes in the range of 20–50 nm. The loading amount of Ag@AgBr was also studied, and was found to influence the absorption spectra of the resulting composites. Approximately 95.9% of RhB was degraded by Ag@AgBr (20 wt.%)/K{sub 2}Ti{sub 4}O{sub 9} after irradiation for 1 h. The stability of the material was also investigated by performing consecutive runs. Additionally, studies performed using radical scavengers indicated that ·O{sub 2}{sup −} and Br{sup 0} acted as the main reactive species. Based on the experimental results, a photocatalytic mechanism for organics degradation over Ag@AgBr/K{sub 2}Ti{sub 4}O{sub 9} photocatalysts was proposed.

36 MATERIALS SCIENCE↗