Predictions of the Mechanical Response of Sintered FGH96 Powder Compacts

2019 ◽  
Vol 142 (2) ◽  
Author(s):  
Saeed Z. Chavoshi ◽  
Vito L. Tagarielli ◽  
Zhusheng Shi ◽  
Jianguo Lin ◽  
Shuyun Wang ◽  
...  
Keyword(s):  
Scaling Laws ◽  
Mechanical Response ◽  
Applied Strain ◽  
Plastic Properties ◽  
X Ray ◽  
State Of Stress ◽  
Axial State ◽  
Powder Compacts ◽  
Superalloy Powder ◽  
Good Agreement

Abstract This paper presents predictions of the mechanical response of sintered FGH96 Ni-based superalloy powder compacts at high temperatures, obtained by the analysis of 3D representative volume elements generated by both X-ray tomography and a virtual technique. The response of the material to a multi-axial state of stress/strain for porosities as large as 0.3 is explored, obtaining the yield surfaces and their evolution as well as scaling laws for both elastic and plastic properties. The two modeling approaches are found in good agreement. The sensitivity of the predictions to particle size, inter-particle friction, applied strain rate, and boundary conditions is also examined.

Thermo-mechanical behavior of Fe thin films

2003 ◽  
Vol 795 ◽  
Author(s):  
Nail R. Chamsoutdinov ◽  
Amarante J. Böttger ◽  
Rob Delhez ◽  
Frans D. Tichelaar
Keyword(s):  
Mechanical Behavior ◽  
Diffraction Peak ◽  
Peak Width ◽  
X Ray Diffraction ◽  
X Ray ◽  
Wafer Curvature ◽  
State Of Stress ◽  
Diffraction Peak Width ◽  
Scanning Electron ◽  
Good Agreement

ABSTRACTThe thermo-mechanical behavior of magnetron sputtered Fe polycrystalline films of thickness between 50 nm and 400 nm has been investigated. The state of stress has been determined by means of wafer curvature and X-ray diffraction (sin2ψ-method). Both methods are in good agreement for layers of thickness above 200 nm. For specimens of smaller layer thickness, however, the average stresses as measured by X-ray diffraction are systematically higher than those observed by wafer curvature experiments. The results can be interpreted in terms of differences in micro-strain (estimated using X-ray diffraction peak width analysis) and grain size as obtained by transmission and scanning electron microscopy. Thermal cycling experiments were performed between RT and 873 K. The effect of microstructure on thermo-mechanical properties was shown to be crucial.

Atomic Layer Deposition of LiF and Lithium Ion Conducting (AlF3)(LiF)x Alloys Using Trimethylaluminum, Lithium Hexamethyldisilazide and Hydrogen Fluoride

2017 ◽  
Author(s):  
Younghee Lee ◽  
Daniela M. Piper ◽  
Andrew S. Cavanagh ◽  
Matthias J. Young ◽  
Se-Hee Lee ◽  
...  
Keyword(s):  
Lithium Ion ◽  
Atomic Layer ◽  
Mass Gain ◽  
Alloy Film ◽  
Ex Situ ◽  
X Ray ◽  
Layer Deposition ◽  
Ion Conducting ◽  
Good Agreement

<div>Atomic layer deposition (ALD) of LiF and lithium ion conducting (AlF<sub>3</sub>)(LiF)<sub>x</sub> alloys was developed using trimethylaluminum, lithium hexamethyldisilazide (LiHMDS) and hydrogen fluoride derived from HF-pyridine solution. ALD of LiF was studied using in situ quartz crystal microbalance (QCM) and in situ quadrupole mass spectrometer (QMS) at reaction temperatures between 125°C and 250°C. A mass gain per cycle of 12 ng/(cm<sup>2</sup> cycle) was obtained from QCM measurements at 150°C and decreased at higher temperatures. QMS detected FSi(CH<sub>3</sub>)<sub>3</sub> as a reaction byproduct instead of HMDS at 150°C. LiF ALD showed self-limiting behavior. Ex situ measurements using X-ray reflectivity (XRR) and spectroscopic ellipsometry (SE) showed a growth rate of 0.5-0.6 Å/cycle, in good agreement with the in situ QCM measurements.</div><div>ALD of lithium ion conducting (AlF3)(LiF)x alloys was also demonstrated using in situ QCM and in situ QMS at reaction temperatures at 150°C A mass gain per sequence of 22 ng/(cm<sup>2</sup> cycle) was obtained from QCM measurements at 150°C. Ex situ measurements using XRR and SE showed a linear growth rate of 0.9 Å/sequence, in good agreement with the in situ QCM measurements. Stoichiometry between AlF<sub>3</sub> and LiF by QCM experiment was calculated to 1:2.8. XPS showed LiF film consist of lithium and fluorine. XPS also showed (AlF<sub>3</sub>)(LiF)x alloy consists of aluminum, lithium and fluorine. Carbon, oxygen, and nitrogen impurities were both below the detection limit of XPS. Grazing incidence X-ray diffraction (GIXRD) observed that LiF and (AlF<sub>3</sub>)(LiF)<sub>x</sub> alloy film have crystalline structures. Inductively coupled plasma mass spectrometry (ICP-MS) and ionic chromatography revealed atomic ratio of Li:F=1:1.1 and Al:Li:F=1:2.7: 5.4 for (AlF<sub>3</sub>)(LiF)<sub>x</sub> alloy film. These atomic ratios were consistent with the calculation from QCM experiments. Finally, lithium ion conductivity (AlF<sub>3</sub>)(LiF)<sub>x</sub> alloy film was measured as σ = 7.5 × 10<sup>-6</sup> S/cm.</div>

A DFT study of spherands containing five anisyl groups — Highly preorganized to bind the alkali metal

2006 ◽  
Vol 84 (8) ◽  
pp. 1045-1049 ◽  
Author(s):  
Shabaan AK Elroby ◽  
Kyu Hwan Lee ◽  
Seung Joo Cho ◽  
Alan Hinchliffe
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Density Functional ◽  
Ionic Radius ◽  
Binding Energies ◽  
Cavity Size ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Good Agreement

Although anisyl units are basically poor ligands for metal ions, the rigid placements of their oxygens during synthesis rather than during complexation are undoubtedly responsible for the enhanced binding and selectivity of the spherand. We used standard B3LYP/6-31G** (5d) density functional theory (DFT) to investigate the complexation between spherands containing five anisyl groups, with CH2–O–CH2 (2) and CH2–S–CH2 (3) units in an 18-membered macrocyclic ring, and the cationic guests (Li+, Na+, and K+). Our geometric structure results for spherands 1, 2, and 3 are in good agreement with the previously reported X-ray diffraction data. The absolute values of the binding energy of all the spherands are inversely proportional to the ionic radius of the guests. The results, taken as a whole, show that replacement of one anisyl group by CH2–O–CH2 (2) and CH2–S–CH2 (3) makes the cavity bigger and less preorganized. In addition, both the binding and specificity decrease for small ions. The spherands 2 and 3 appear beautifully preorganized to bind all guests, so it is not surprising that their binding energies are close to the parent spherand 1. Interestingly, there is a clear linear relation between the radius of the cavity and the binding energy (R2 = 0.999).Key words: spherands, preorganization, density functional theory, binding energy, cavity size.

scholarly journals The influence of exocyclic lone pairs on the bonding and geometry of type A mesoionic rings

2021 ◽  
Author(s):  
Christopher Antony Ramsden ◽  
Wojciech Piotr Oziminski
Keyword(s):  
Ab Initio ◽  
Type A ◽  
Nbo Analysis ◽  
Ring Systems ◽  
X Ray ◽  
X Ray Crystallography ◽  
Bond Model ◽  
Lone Pairs ◽  
Mp2 Calculations ◽  
Good Agreement

AbstractBased on structures determined by X-ray crystallography, ab initio MP2 calculations on type A mesoionic rings give geometries in good agreement with observed values. A study of four mesoionic ring systems, each with exocyclic oxygen, nitrogen or carbon groups, shows that the presence and configuration of exocyclic lone pairs significantly influences the geometry and configurational preference. Using a localised bond model and NBO analysis, these effects are rationalised in terms of an anomeric interaction of lone pairs with the antibonding orbitals of adjacent σ bonds. In agreement with experiment, similar effects are calculated for pyran-2-imines.

scholarly journals Visco-Hyperelastic Characterization of the Equine Immature Zona Pellucida

Materials ◽  
2021 ◽  
Vol 14 (5) ◽  
pp. 1223
Author(s):  
Elisa Ficarella ◽  
Mohammad Minooei ◽  
Lorenzo Santoro ◽  
Elisabetta Toma ◽  
Bartolomeo Trentadue ◽  
...  
Keyword(s):  
Zona Pellucida ◽  
Soft Matter ◽  
Mechanical Response ◽  
Mechanical Characterization ◽  
Nonlinear Material ◽  
Prony Series ◽  
Critical Comparison ◽  
Highly Nonlinear ◽  
Good Agreement

This article presents a very detailed study on the mechanical characterization of a highly nonlinear material, the immature equine zona pellucida (ZP) membrane. The ZP is modeled as a visco-hyperelastic soft matter. The Arruda–Boyce constitutive equation and the two-term Prony series are identified as the most suitable models for describing the hyperelastic and viscous components, respectively, of the ZP’s mechanical response. Material properties are identified via inverse analysis based on nonlinear optimization which fits nanoindentation curves recorded at different rates. The suitability of the proposed approach is fully demonstrated by the very good agreement between AFM data and numerically reconstructed force–indentation curves. A critical comparison of mechanical behavior of two immature ZP membranes (i.e., equine and porcine ZPs) is also carried out considering the information on the structure of these materials available from electron microscopy investigations documented in the literature.

Local atomic structure in tetragonal pure ZrO2nanopowders

2010 ◽  
Vol 43 (2) ◽  
pp. 227-236 ◽  
Author(s):  
Leandro M. Acuña ◽  
Diego G. Lamas ◽  
Rodolfo O. Fuentes ◽  
Ismael O. Fábregas ◽  
Márcia C. A. Fantini ◽  
...  
Keyword(s):  
Tetragonal Phase ◽  
Local Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Atomic Structures ◽  
Crystallite Sizes ◽  
Exafs Study ◽  
The Difference ◽  
X Ray Absorption ◽  
Good Agreement

The local atomic structures around the Zr atom of pure (undoped) ZrO2nanopowders with different average crystallite sizes, ranging from 7 to 40 nm, have been investigated. The nanopowders were synthesized by different wet-chemical routes, but all exhibit the high-temperature tetragonal phase stabilized at room temperature, as established by synchrotron radiation X-ray diffraction. The extended X-ray absorption fine structure (EXAFS) technique was applied to analyze the local structure around the Zr atoms. Several authors have studied this system using the EXAFS technique without obtaining a good agreement between crystallographic and EXAFS data. In this work, it is shown that the local structure of ZrO2nanopowders can be described by a model consisting of two oxygen subshells (4 + 4 atoms) with different Zr—O distances, in agreement with those independently determined by X-ray diffraction. However, the EXAFS study shows that the second oxygen subshell exhibits a Debye–Waller (DW) parameter much higher than that of the first oxygen subshell, a result that cannot be explained by the crystallographic model accepted for the tetragonal phase of zirconia-based materials. However, as proposed by other authors, the difference in the DW parameters between the two oxygen subshells around the Zr atoms can be explained by the existence of oxygen displacements perpendicular to thezdirection; these mainly affect the second oxygen subshell because of the directional character of the EXAFS DW parameter, in contradiction to the crystallographic value. It is also established that this model is similar to another model having three oxygen subshells, with a 4 + 2 + 2 distribution of atoms, with only one DW parameter for all oxygen subshells. Both models are in good agreement with the crystal structure determined by X-ray diffraction experiments.

scholarly journals The frequency of Kozai–Lidov disc oscillation driven giant outbursts in Be/X-ray binaries

2019 ◽  
Vol 489 (2) ◽  
pp. 1797-1804 ◽  
Author(s):  
Rebecca G Martin ◽  
Alessia Franchini
Keyword(s):  
Orbital Period ◽  
Time Scale ◽  
Orbital Plane ◽  
Material Flows ◽  
X Ray ◽  
System Parameters ◽  
Be Star ◽  
Chaotic Nature ◽  
X Ray Binaries ◽  
Good Agreement

ABSTRACT Giant outbursts of Be/X-ray binaries may occur when a Be-star disc undergoes strong eccentricity growth due to the Kozai–Lidov (KL) mechanism. The KL effect acts on a disc that is highly inclined to the binary orbital plane provided that the disc aspect ratio is sufficiently small. The eccentric disc overflows its Roche lobe and material flows from the Be star disc over to the companion neutron star causing X-ray activity. With N-body simulations and steady state decretion disc models we explore system parameters for which a disc in the Be/X-ray binary 4U 0115+634 is KL unstable and the resulting time-scale for the oscillations. We find good agreement between predictions of the model and the observed giant outburst time-scale provided that the disc is not completely destroyed by the outburst. This allows the outer disc to be replenished between outbursts and a sufficiently short KL oscillation time-scale. An initially eccentric disc has a shorter KL oscillation time-scale compared to an initially circular orbit disc. We suggest that the chaotic nature of the outbursts is caused by the sensitivity of the mechanism to the distribution of material within the disc. The outbursts continue provided that the Be star supplies material that is sufficiently misaligned to the binary orbital plane. We generalize our results to Be/X-ray binaries with varying orbital period and find that if the Be star disc is flared, it is more likely to be unstable to KL oscillations in a smaller orbital period binary, in agreement with observations.

Investigation of Residual Strains of the Second Kind in Plastically Deformed Metallic Materials

1994 ◽  
Vol 376 ◽  
Author(s):  
M. Vrána ◽  
P. Klimanek ◽  
T. Kschidock ◽  
P. Lukáš ◽  
P. Mikula
Keyword(s):  
High Resolution ◽  
Neutron Diffraction ◽  
Stacking Faults ◽  
Metallic Materials ◽  
Line Broadening ◽  
X Ray Diffraction ◽  
X Ray ◽  
Neutron Diffractometer ◽  
Residual Strains ◽  
Good Agreement

ABSTRACTInvestigation of strongly distorted crystal structures caused by dislocations, stacking-faults etc. in both plastically deformed f.c.c. and b.c.c. metallic materials was performed by the analysis of the neutron diffraction line broadening. Measurements were realized by means of the high resolution triple-axis neutron diffractometer equipped by bent Si perfect crystals as monochromator and analyzer at the NPI Řež. The substructure parameters obtained in this manner are in good agreement with the results of X-ray diffraction analysis.

Structural Properties Of Co/Re Superlattices

1991 ◽  
Vol 238 ◽  
Author(s):  
Y. Huai ◽  
R. W. Cochrane ◽  
Y. Shi ◽  
H. E. Fischer ◽  
M. Sutton
Keyword(s):  
Structural Disorder ◽  
Multilayer Films ◽  
Film Plane ◽  
X Ray Diffraction ◽  
X Ray ◽  
Bilayer Films ◽  
Out Of Plane ◽  
Reflectivity Data ◽  
Sharp Interfaces ◽  
Good Agreement

ABSTRACTThe structures of equal-thickness Co/Re multilayer films and several Co/Re bilayer films have been investigated by X-ray diffraction at low and high angles. Analysis of low-angle reflectivity data from bilayer films indicates that interfacial intermixing is limited to three monolayers and that the two interfacial configurations are different. The high-angle X-ray diffraction data show that multilayer films have coherent interfaces and a highly textured structure with hep [002] orientations normal to the film plane for periods 21 Å ≤ Λ ≤220 Å. Detailed structures have been determined by fitting the X-ray spectra to calculated ones using a trapezoidal model. The results indicate that samples with 42 Å≤ Λ ≤220 Å have relatively sharp interfaces, in good agreement with the bilayer results. In addition, an out-of-plane expansion of the Co (002) layer is observed in samples with large Λ and results from structural disorder leading to a reduced atomic density. For Λ <21 Å the interfaces arise from the rougher surfaces of the deposited layers.

A 13C and 15N nuclear magnetic resonance study of solid ammonium thiocyanate

1987 ◽  
Vol 65 (5) ◽  
pp. 941-946 ◽  
Author(s):  
Ross M. Dickson ◽  
Michael S. McKinnon ◽  
James F. Britten ◽  
Roderick E. Wasylishen
Keyword(s):  
Ammonium Thiocyanate ◽  
Nuclear Magnetic Resonance Study ◽  
Magic Angle Spinning ◽  
Magic Angle ◽  
Chemical Shielding ◽  
X Ray ◽  
Shielding Constants ◽  
Angle Spinning ◽  
Good Agreement ◽  
C Nmr

The static 13C nmr powder pattern for solid ammonium thiocyanate is analyzed to obtain the 13C chemical shielding anisotropy, 321 ± 7 ppm, and the 13C–14N dipolar splitting, 1295 ± 25 Hz. Slow magic angle spinning 15N nmr experiments are analyzed to obtain a nitrogen chemical shielding anisotropy of 415 ± 15 ppm. The 13C–14N dipolar splitting leads to an effective C—N bond length of 1.19 ± 0.01 Å, in good agreement with the value of 1.176 Å reported from accurate X-ray and neutron crystallographic studies. In solid NH4NCS absolute values of the average shielding constants [Formula: see text] and ct[Formula: see text] are 52 and 34 ppm, respectively. Comparison of calculated and observed [Formula: see text] values indicates that intermolecular interactions decrease the 13C and 15N shielding constants by approximately 10 and 30 ppm, respectively.

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