SEARCH · Engineering Papers

Results for “Polycrystalline 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.

SourceResearch connectionFrom yearThrough year

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

At least 55 records · Page 3

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Study of Se and Cl segregation in poly-crystalline CdSeTe

CdTe based thin film solar cells have shown to be competitive in terms of efficiency and low cost, but the polycrystalline structure and low minority carrier lifetime constrain CdTe based devices from reaching the theoretical efficiency limit. In this work, the effect of Se and Cl segregation in polycrystalline CdSeTe photovoltaic devices was studied. We demonstrated using two-photon time-resolved photoluminescence (TRPL) that the Se alloyed CdSeTe absorber layer shows high minority carrier lifetime, and used density functional theory (DFT) calculations to explain the origin of such high lifetime.

cadmium compounds↗

DOE OSTI2026

One-dimensional neutron diffraction from layered graphite: Reciprocal space structure and grating behavior

In this work we report observations of one-dimensional neutron diffraction from highly oriented pyrolytic graphite (HOPG), where the scattering angle varies continuously with incident angle following classical grating-like behavior. The 2D polycrystalline structure of HOPG—with highly aligned layers along the 𝑐 axis but random in-plane rotations—creates planes of scattering intensity in reciprocal space at 𝑄 𝑐 =𝑛⁢(2⁢𝜋/𝑑) where 𝑑=3.35Å is the interlayer spacing. As the Ewald sphere sweeps through reciprocal space during sample rotation, it continuously intersects these planes, producing the observed angular dispersion. We observe both first-order (𝑛=1) and second-order (𝑛=2) diffraction at conventional scattering angles (25°–70°), with peak positions that remain temperature-independent between 10 K and 294 K and follow quantitative agreement with momentum conservation 𝑄 𝑐 =𝑘⁢[sin⁡𝜓−sin⁡𝜓 𝑓 ]=𝑛⁢(2⁢𝜋/𝑑). X-ray diffraction under similar conditions shows no comparable behavior, confirming that sharp nuclear-vacuum contrast is essential. While diffraction intensities are weak (∼10 −6 of Bragg peaks), the observations demonstrate how the interplay of atomic-scale periodicity, nuclear contrast, and structural disorder enables observation of continuous diffraction curves at thermal neutron wavelengths, illustrating how HOPG's unique microstructure determines its scattering properties beyond conventional Bragg diffraction.

2-dimensional systems↗

NASA NTRS1986

Effect of crystallographical and geometrical changes of a ferrite head on magnetic signals during the sliding process with magnetic tape

This paper reviews changes in the crystalline structure and geometry of lapped Mn-Zn ferrite heads in sliding contact with magnetic tape and the effects of these changes on magnetic signals. A highly textured, polycrystalline structure was produced on the surface of a single-crystal Mn-Zn ferrite head when it was finished with an aluminum oxide lapping tape. Sliding this lapped surface against a magnetic tape produced a nearly amorphous structure. The sliding process led to a degradation in readback signal of 1 to 2 dB (short-wavelength recording). Furthermore, wear of the magnetic head caused geometrical changes in the head surface. The signal read back with the worn magnetic head was sensitive to operating parameters such as head displacement and tape tension. A change in operating parameters created head-to-tape spacings and, consequently, excessive gains or losses in the readback signal.

Miyoshi, K.↗

DOE OSTI2023

Phase patterning of metallic glasses through superfast quenching of ion irradiation-induced thermal spikes

Amorphous metallic glasses (MGs) convert to crystalline solids upon annealing at a high temperature. Such a phase change, however, does not occur with the local melting caused by damage cascades introduced by ion irradiation, although the resulting thermal spikes can reach temperatures > 1000 K. This is because the quenching rate of the local melting zone is several orders of magnitude higher than the critical cooling rate for MG formation. Thus the amorphous structure is sustained. This mechanism increases the highest temperature at which irradiated MG sustains amorphous phase. More interestingly, if an irradiated MG is pre-annealed to form a polycrystalline structure, ion irradiation can locally convert this crystalline phase to an amorphous phase if the grains are nanometers in size and comparable to the damage cascade volume size. Combining pre-annealing and site selective ion irradiation, patterned crystalline-amorphous heterogeneous structures have been fabricated. This finding opens new doors for various applications.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Autonomous Polycrystalline Material Decomposition For Hyperspectral Neutron Tomography

Hyperspectral neutron tomography is an effective method for analyzing crystalline material samples with complex compositions in a non-destructive manner. Since the counts in the hyperspectral neutron radiographs directly depend on the neutron cross-sections, materials may exhibit contrasting neutron responses across wavelengths. Therefore, it is possible to extract the unique signatures associated with each material and use them to separate the crystalline phases simultaneously.We introduce an autonomous material decomposition (AMD) algorithm to automatically characterize and localize polycrystalline structures using Bragg edges with contrasting neutron responses from hyperspectral data. The algorithm estimates the linear attenuation coefficient spectra from the measured radiographs and then uses these spectra to perform polycrystalline material decomposition and reconstructs 3D material volumes to localize materials in the spatial domain. Our results demonstrate that the method can accurately estimate both the linear attenuation coefficient spectra and associated reconstructions on both simulated and experimental neutron data.

Samin nur chowdhury, Mohammad↗

DOE OSTI2014

Properties of CsI, CsBr and GaAs thin films grown by pulsed laser deposition

CsI, CsBr and GaAs thin films have been grown by pulsed laser deposition on glass substrates. The morphology and structure of the films have been studied using X-ray diffraction and scanning electron microscopy. The CsI and CsBr films were identical in stoichiometry to the respective targets and had a polycrystalline structure. Increasing the substrate temperature led to an increase in the density of the films. All the GaAs films differed in stoichiometry from the target. An explanation was proposed for this fact. The present results demonstrate that, when the congruent transport condition is not fulfilled, films identical in stoichiometry to targets can be grown by pulsed laser deposition in the case of materials with a low melting point and thermal conductivity. (interaction of laser radiation with matter)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2012

Structural and pyroelectric properties of sol-gel derived multiferroic BFO thin films

Highlights: Black-Right-Pointing-Pointer We fabricated multiferroic BFO/PZT multilayer films by spin-coating method. Black-Right-Pointing-Pointer The trap centers of carriers were formed at the interfaces between BFO and PZT films. Black-Right-Pointing-Pointer The ferroelectric properties were superior to those of single composition BFO film. -- Abstract: Multiferroic BFO/PZT multilayer films were fabricated by spin-coating method on the (1 1 1)Pt/Ti/SiO{sub 2}/Si substrate alternately using PZT(30/70), PZT(70/30) and BFO alkoxide solutions. The structural and ferroelectric properties were investigated for uncooled infrared detector applications. The coating and heating procedure was repeated six times to form BFO/PZT multilayer films. All films showed the typical XRD patterns of the perovskite polycrystalline structure without presence of the second phase such as Bi{sub 2}Fe{sub 4}O{sub 3}. The thickness of BFO/PZT multilayer film was about 200-220 nm. The ferroelectric properties such as dielectric constant, remnant polarization and pyroelectric coefficient were superior to those of single composition BFO film, and those values for BFO/PZT(70/30) multilayer film were 288, 15.7 {mu}C/cm{sup 2} and 9.1 Multiplication-Sign 10{sup -9} C/cm{sup 2} K at room temperature, respectively. Leakage current density of the BFO/PZT(30/70) multilayer film was 3.3 Multiplication-Sign 10{sup -9} A/cm{sup 2} at 150 kV/cm. The figures of merit, F{sub V} for the voltage responsivity and F{sub D} for the specific detectivity, of the BFO/PZT(70/30) multilayer film were 6.17 Multiplication-Sign 10{sup -11} Ccm/J and 6.45 Multiplication-Sign 10{sup -9} Ccm/J, respectively.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Structural and optical modification in Bi doped As{sub 40}S{sub 60} thin films

The influence of substitution of Bi atom instead of S atoms on the structural and optical properties of thin films of As{sub 40}S{sub 60} are reported. The density is found to be increased with the addition Bi heavy metal into As{sub 2}S{sub 3}. The amorphous to polycrystalline structure of the bulk sample is observed for Bi more than 7%. The glass transition temperature is found to be decreased with addition of Bi. The absorption edge shifts to shorter wavelength, thereby decreasing optical band gap of Bi{sub x}As{sub 40}S{sub 60-x} (x=0,2 and 4% here) film. The optical parameter change is discussed from the stand point of chemical bonds formed in the films and related to the defect states produced due to incorporation of Bi atoms in place of chalcogenide S atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Solidification and grain formation in alloys: a 2D application of the grand-potential-based phase-field approach

Solidification is a significant step in the forming of crystalline structures during various manufacturing and material processing techniques. Solidification characteristics and the microstructures formed during the process dictate the properties and performance of the materials. Hence, understanding how the process conditions relate to various microstructure formations is paramount. In this work, a grand-potential-based multi-phase, multi-component, multi-order-parameter phase-field model is used to demonstrate the solidification of alloys in 2D. This model has several key advantages over other multi-phase models such as it decouples the bulk energy from the interfacial energy, removes the constraints for the phase concentration variable, and prevents spurious third-phase formation at the two phase interfaces. Here, the model is implemented in a finite-element-based phase-field modeling code. The role of various modeling parameters in governing the solidification rate and the shape of the solidified structure is evaluated. It is demonstrated that the process conditions such as temperature gradient, thermal diffusion, cooling rate, etc, influence the solidification characteristics by altering the level of undercooling. Furthermore, the capability of the model to capture directional solidification and polycrystalline structure formation exhibiting various grain shapes is illustrated. In both these cases, the process conditions have been related to the growth rate and associated shape of the dendritic structure. As a result, this work serves as a stepping stone towards resolving the larger problem of understanding the process–structure–property–performance correlation in solidified materials.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Orders of magnitude reduction in the thermal conductivity of polycrystalline diamond through carbon, nitrogen, and oxygen ion implantation

Despite the exceptional thermal and mechanical functionalities of diamond, its superlative properties are highly subject to the presence of point defects, dislocations, and interfaces. Here, polycrystalline diamond is ion implanted with C 3+ , N 3+ , and O 3+ ions at an energy of 16.5 MeV, producing an amorphous layer at the projected range and a damaged crystalline region between the surface and amorphous layer. Using time-domain thermoreflectance in combination with thermal penetration depth calculations based upon the multilayer heat diffusion equation, it is determined that reductions in the thermal conductivity can span nearly two orders of magnitude while still maintaining a polycrystalline structure within the regions thermally probed. Dynamical diffraction simulations of high-resolution x-ray diffraction measurements demonstrate the formation of a strained layer localized at the end of range, with much lower levels of strain near the surface. Furthermore, within the polycrystalline region above the amorphous layer, the average number of displacements-per-atom from the ion irradiation is found to be < 1%, with mass impurity concentrations much less than 1%. These low defect concentrations within the thermally probed region demonstrate the remarkably large impact that dilute levels of defects from the ion implantation can have on the thermal conductivity of diamond.

36 MATERIALS SCIENCE↗

DOE OSTI2018

The Influence of the Substrate Material on the Structure and Electrophysical Properties of Ba{sub x}Sr{sub 1–} {sub x}TiO{sub 3} Thin Films

The high-frequency spraying method has been used to produce Ba{sub x}Sr{sub 1–x}TiO{sub 3} thin films on (111)Pt/(100)Si and SiOx/(100)Si substrates. The synthesized films have proven to be single-phase with a polycrystalline structure. In this paper, we show the influence of the platinum sublayer on such parameters as roughness, mean size of grains, and the local polarization of Ba{sub x}Sr{sub 1–x}TiO{sub 3} thin films. Possible mechanisms of the obtained results related to the intragrain conductivity and the nature of interaction of a ferroelectric film with its substrate are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2011

Ti-Doped Indium Tin Oxide Thin Films for Transparent Field-Effect Transistors: Control of Charge-Carrier Density and Crystalline Structure

Indium tin oxide (ITO) films are representative transparent conducting oxide media for organic light-emitting diodes, liquid crystal displays, and solar cell applications. Extending the utility of ITO films from passive electrodes to active channel layers in transparent field-effect transistors (FETs), however, has been largely limited because of the materials' high carrier density (>1 x 10{sup 20} cm{sup 03}), wide band gap, and polycrystalline structure. Here, we demonstrate that control over the cation composition in ITO-based oxide films via solid doping of titanium (Ti) can optimize the carrier concentration and suppress film crystallization. On 120 nm thick SiO{sub 2}/Mo (200 nm)/glass substrates, transparent n-type FETs prepared with 4 at % Ti-doped ITO films and fabricated via the cosputtering of ITO and TiO{sub 2} exhibited high electron mobilities of 13.4 cm{sup 2} V{sup -1} s{sup -1}, a low subthreshold gate swing of 0.25 V decade{sup -1}, and a high I{sub on}/I{sub off} ratio of >1 x 10{sup 8}.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Microstructural, optical and electrical properties of CdS thin films grown by spray pyrolysis technique as a function of substrate temperature

In this research, nanocrystalline cadmium sulfide thin films were produced by the spray pyrolysis technique on glass substrates. The effects of substrate temperature in the range 400–550 °C on the structural, morphological, optical, and electrical properties of the thin films were investigated. The thin films have been characterized by investigating their X-ray diffraction, field emission scanning electron microscope (FE-SEM), and optical absorption (UV–Vis) measurements. X-ray analysis revealed that thin films were a polycrystalline structure with the hexagonal phase in all cases and by increasing in substrate temperature, crystallite size decreases, and dislocation density increases. The FE-SEM images showed that the surface of the thin films is uniform, homogeneous and without cracks. The average sizes of the grains are at the range of 210–235 nm. The obtained values for optical band gap have been in the range of 2.18–2.41 eV, where the value of optical band gap for the thin films decreases by increasing substrate temperature. The Urbach energies of the thin films increase as the substrate temperature is increased. When substrate temperature increased from 400 to 550 °C, electrical resistivity increased from 531 to 2817 Ω cm, carrier concentration decreased from 15.96 × 10{sup 14} to 3.71 × 10{sup 14} cm{sup −3}, Hall mobility decreased from 7.37 to 5.98 cm{sup 2}/V s. Hall effect analysis indicated that the thin films exhibited n-type conductivity.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2012

Structural and optical studies of chemically deposited Sn{sub 2}S{sub 3} thin films

Highlights: ► Sn{sub 2}S{sub 3} films were deposited at 30 °C by chemical bath deposition. ► The deposition time of the chemical bath was adjusted to 20 h, 22 h, and 24 h. ► Effect of deposition time on structural and optical properties of Sn{sub 2}S{sub 3} thin films were investigated. ► The presence of characteristic bonds of Sn{sub 2}S{sub 3} was observed from Raman shift experiment. ► The direct band gap of thin films constant were calculated. -- Abstract: Sn{sub 2}S{sub 3} thin films were grown on commercial glass substrates by chemical bath deposition at room temperature. The structural and optical properties of Sn{sub 2}S{sub 3} thin films were studied as a function of deposition time. The thin films were characterized by X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscopy (SEM) and UV–vis spectroscopy. The XRD pattern showed that the Sn{sub 2}S{sub 3} thin films had an orthorhombic polycrystalline structure. The lattice constants of the thin films were a = 8.741 Å, b = 14.034 Å and c = 3.728 Å. The characteristic bonds of Sn{sub 2}S{sub 3} were observed at 66.3, 111.7, 224.7 and 308.9 cm{sup −1} using Raman shift experiment. The optical energy band gap of the thin films decreased from 2.12 eV to 2.03 eV with increasing deposition time from 20 to 24 h. The optical constants of the thin films were obtained using the experimentally recorded transmission data as a function of the wavelength.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Transparent conductive indium zinc oxide films prepared by pulsed plasma deposition

Transparent conductive indium zinc oxide films were prepared by pulsed plasma deposition from a ceramic target (90 wt. % In{sub 2}O{sub 3} and 10 wt. % ZnO). The dependences of film properties upon the substrate temperature was investigated using characterization methods including x-ray diffraction, atomic force microscope, Hall measurement, ultraviolet-visible spectroscopy, and x-ray photoelectron spectroscopy. The films grown at room temperature had a rather smooth surface due to the amorphous structure, with a root mean square roughness of less than 1 nm. The atomic ratio of Zn/(Zn + In) in these films is 15.3 at. %, which is close to that in the target, and the chemical states of indium and zinc atoms were In{sup 3+} and Zn{sup 2+}, respectively. The films deposited on a substrate with a temperature of 200 Degree-Sign C exhibited polycrystalline structure and a preferred growth orientation along the (222) plane. Here the electrical properties were improved due to the better crystallinity, with the films exhibiting a minimum resistivity value of 4.2 Multiplication-Sign 10{sup -4}{Omega} cm, a maximum carrier mobility of 45 cm{sup 2} V{sup -1} s{sup -1}, and an optical transmittance over 80% in the visible region.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Adjoint-based optimization of mechanical performance in polycrystalline materials and structures through texture control

The texture of a polycrystalline material refers to the preferred orientation of the grains within the material. In metallic materials, texture can significantly affect the mechanical properties such as elastic moduli, yield stress, strain hardening, and fracture toughness. Recent advances in additive manufacturing of metallic materials offer the possibility in the not too distant future of controlling the spatial variation of texture. In this work, we investigate the advantages, in terms of mechanical performance, of allowing the texture to vary spatially. We use an adjoint-based gradient optimization algorithm within a finite element solver (COMSOL) to optimize several engineering quantities of interest in a simple structure (hole in a plate) and loading (uniaxial tension) condition. As a first step to general texture optimization, we consider the idealized case of a pure fiber texture in which the homogenized properties are transversely isotropic. In this special case, the only spatially varying design variables are the three Euler angles that prescribe the orientation of the homogenized material at each point within the structure. This work paves a new way to design metallic materials for tunable mechanical properties at the microstructure level.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Effect of grain structure and strain rate on dynamic recrystallization and deformation behavior: A phase field-crystal plasticity model

Herein, a phase field (PF)-crystal plasticity (CP) model has been developed to study the effects of initial grain structures, recrystallized grain orientation, and strain rates on dynamic recrystallization and deformation behavior under stress states typical of the Shear Assisted Processing and Extrusion (ShAPE) process. The model takes the geometrically necessary dislocation density as the nucleation criterion for recrystallization and minimizes the deformation energy as the driving force of recrystallized grain growth. Using this model, the effects of grain orientations and strain rates on dynamic recrystallization and deformation behavior were simulated. The results demonstrate that (1) a polycrystalline structure with the texture observed in ShAPE process has the lowest yield stress under the ShAPE stress conditions, (2) the recrystallized grains with the texture observed in ShAPE process largely soften the materials, and (3) higher shear strain rate or rotation speed results in larger magnitude of material softening.

36 MATERIALS SCIENCE↗

NASA NTRS2012

Multiscale Modeling of Grain Boundaries in ZrB2: Structure, Energetics, and Thermal Resistance

A combination of ab initio, atomistic and finite element methods (FEM) were used to investigate the structures, energetics and lattice thermal conductance of grain boundaries for the ultra high temperature ceramic ZrB2. Atomic models of idealized boundaries were relaxed using density functional theory. Information about bonding across the interfaces was determined from the electron localization function. The Kapitza conductance of larger scale versions of the boundary models were computed using non-equilibrium molecular dynamics. The interfacial thermal parameters together with single crystal thermal conductivities were used as parameters in microstructural computations. FEM meshes were constructed on top of microstructural images. From these computations, the effective thermal conductivity of the polycrystalline structure was determined.

Lawson, John W.↗