scholarly journals Explanation of the stacking disorder in the β-phase of Pigment Red 170

2014 ◽  
Vol 70 (2) ◽  
pp. 296-305 ◽  
Author(s):  
Jaroslav L. Teteruk ◽  
Jürgen Glinnemann ◽  
Tatiana E. Gorelik ◽  
Anthony Linden ◽  
Martin U. Schmidt
Keyword(s):  
Layer Structure ◽  
Lattice Energy ◽  
Large Set ◽  
Electron Diffraction Investigation ◽  
Industrial Sample ◽  
Local Structures ◽  
Β Phase ◽  
Diffraction Patterns ◽  
Stacking Disorder ◽  
Good Agreement

The β-phase of Pigment Red 170, C26H22N4O4, which is used industrially for the colouration of plastics, crystallizes in a layer structure with stacking disorder. The disorder is characterized by a lateral translational shift between the layers with a componenttyof either +0.421 or −0.421. Order–disorder (OD) theory is used to derive the possible stacking sequences. Extensive lattice-energy minimizations were carried out on a large set of structural models with different stacking sequences, containing up to 2688 atoms. These calculations were used to determine the actual local structures and to derive the stacking probabilities. It is shown that local structures and energies depend not only on the arrangement of neighbouring layers, but also next-neighbouring layers. Large models with 100 layers were constructed according to the derived stacking probabilities. The diffraction patterns simulated from those models are in good agreement with the experimental single-crystal and powder diffraction patterns. Electron diffraction investigation on a nanocrystalline industrial sample revealed the same disorder. Hence the lattice-energy minimizations are able to explain the disorder and the diffuse scattering.

scholarly journals On the stacking disorder of DL-norleucine

2017 ◽  
Vol 73 (6) ◽  
pp. 1075-1084 ◽  
Author(s):  
Christian Czech ◽  
Jürgen Glinnemann ◽  
Kristoffer E. Johansson ◽  
Michael Bolte ◽  
Martin U. Schmidt
Keyword(s):  
Density Functional ◽  
Layer Structure ◽  
Lattice Energy ◽  
Double Layers ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Β Phase ◽  
Diffraction Patterns ◽  
Model Structures ◽  
Stacking Disorder

DL-Norleucine (2-aminohexanoic acid, C6H13NO2) forms a double-layer structure in all known phases (α, β, γ). The crystal structure of the β-phase was redetermined at 173 K. Diffraction patterns of the α- and β-phases frequently show diffuse streaks parallel to c*, which indicates a stacking disorder of the layers. A symmetry analysis was carried out to derive possible stacking sequences. Lattice-energy minimizations by force fields and by dispersion-corrected density functional theory (DFT-D) were performed on a set of ordered model structures with Z = 4, 8 and 16 with different stacking sequences. The calculated energies depend not only on the arrangement of neighbouring double layers, but also of next-neighbouring double layers. Stacking probabilities were calculated from the DFT-D energies. According to the calculated stacking probabilities large models containing 100 double layers were constructed. Their simulated diffraction patterns show sharp reflections for h + k = 2n and diffuse streaks parallel to c* through all reflections with h + k = 2n + 1. Experimental single-crystal X-ray diffraction revealed that at 173 K norleucine exists in the β-phase with stacking disorder. After reheating to room temperature, the investigated crystal showed a diffraction pattern with strong diffuse scattering parallel to c* through all reflections with h + k = 2n + 1, which is in good agreement with the simulated disordered structure.

The structure of orange HgI2. I. Polytypic layer structure

2002 ◽  
Vol 58 (6) ◽  
pp. 903-913 ◽  
Author(s):  
Marc Hostettler ◽  
Henrik Birkedal ◽  
Dieter Schwarzenbach
Keyword(s):  
Layer Structure ◽  
Markov Chain Model ◽  
Three Dimensional ◽  
Volume Ratio ◽  
Chain Model ◽  
Diffuse Intensity ◽  
Data Set ◽  
Diffraction Patterns ◽  
Single Data ◽  
Stacking Disorder

The metastable orange crystals of HgI_2 comprise three different crystal structures, all of which are built from corner-linked Hg_4I_{10} supertetrahedra. Two of them are end members with the maximum degree of order (MDO) of a polytypic layer structure; the third shows a three-dimensional linkage. This paper presents the determination from X-ray diffraction data of the tetragonal polytypic structures and their stacking disorder. Diffraction patterns show sharp Bragg reflections and rods of diffuse intensity with pronounced maxima. In a first step, the diffuse intensity was neglected and all maxima were treated as Bragg reflections. The crystal was supposed to be a conglomerate of the two MDO structures diffracting independently, and their parameters and volume ratio were refined against the single data set. The geometries and anisotropic displacement parameters of the layers in the two structures are shown to be nearly identical. Layer contacts in the two stacking modes are identical. The structures are fractal complications of the stable red form of HgI_2. In a second step, the stacking disorder has been quantitatively analyzed with a Markov chain model. Two probabilities describing next-nearest-layer interactions were visually adjusted to observed intensity profiles extracted from image-plate detector data. Results consistently show that the crystal comprises nearly equal volumes of MDO structures with an average domain thickness of about 5 layers or 30 Å.

Studies of local structures for Cu2+ centers in M2Zn(SO4)2·6H2O (M = NH4 and Rb) crystals

2021 ◽  
Vol 76 (4) ◽  
pp. 299-304
Author(s):  
Fu Chen ◽  
Jian-Rong Yang ◽  
Zi-Fa Zhou
Keyword(s):  
Crystal Field ◽  
Elongation Ratio ◽  
Paramagnetic Resonance ◽  
Local Structures ◽  
Epr Parameters ◽  
Structure Constants ◽  
Crystal Field Parameters ◽  
Electron Paramagnetic ◽  
Theoretical Results ◽  
Good Agreement

Abstract The electron paramagnetic resonance (EPR) parameters (g factor g i , and hyperfine structure constants A i , with i = x, y, z) and local structures for Cu2+ centers in M2Zn(SO4)2·6H2O (M = NH4 and Rb) are theoretically investigated using the high order perturbation formulas of these EPR parameters for a 3d 9 ion under orthorhombically elongated octahedra. In the calculations, contribution to these EPR parameters due to the admixture of d-orbitals in the ground state wave function of the Cu2+ ion are taken into account based on the cluster approach, and the required crystal-field parameters are estimated from the superposition model which enables correlation of the crystal-field parameters and hence the studied EPR parameters with the local structures of the Cu2+ centers. Based on the calculations, the Cu–H2O bonds are found to suffer the axial elongation ratio δ of about 3 and 2.9% along the z-axis, meanwhile, the planar bond lengths may experience variation ratio τ (≈3.8 and 1%) along x- and y-axis for Cu2+ center in (NH4)2Zn(SO4)2·6H2O and Rb2Zn(SO4)2·6H2O, respectively. The theoretical results show good agreement with the observed values.

scholarly journals Doppler temperatures from O(<sup>1</sup>D) airglow in the daytime thermosphere as observed by the Wind Imaging Interferometer (WINDII) on the UARS satellite

2002 ◽  
Vol 20 (2) ◽  
pp. 203-212 ◽  
Author(s):  
C. Lathuillère ◽  
W. A. Gault ◽  
B. Lamballais ◽  
Y. J. Rochon ◽  
B. H. Solheim
Keyword(s):  
Atmospheric Composition ◽  
Large Set ◽  
Temperature Variations ◽  
Data Processing Software ◽  
Imaging Interferometer ◽  
Composition And Structure ◽  
Instruments And Techniques ◽  
The Mean ◽  
First Time ◽  
Good Agreement

Abstract. From 1992 to 1997, the WINDII interferometer on board the UARS satellite acquired a large set of thermospheric data from the O(1D) and O(1S) airglows. We report here for the first time on daytime O(1D) Doppler temperatures obtained with version 5.11 of the WINDII data processing software. Using a statistical analysis of the temperatures independently measured by the two WINDII fields of view, we estimate that the temperature variations larger than 40 K can be considered as geophysical. Comparisons of WINDII temperatures measured during magnetically quiet days with temperatures obtained by the MSIS-90 and DTM-94 thermospheric models show a 100 K bias. We demonstrate, however, that the modeled temperature variations represent very well the mean temperature variation observed by WINDII over 4 years. We also show that the observed latitudinal/local time variation is in very good agreement with the two empirical models. Finally, the temperature variations during a magnetically disturbed day are found to be qualitatively well represented in form by the models, but largely underestimated. The presence of non-thermal atoms and instrument related issues are discussed as possible explanations for the 100 K bias between the WINDII Doppler temperatures and the empirical models.Key words. Atmospheric composition and structure (air-glow and aurora; pressure, density and temperature; instruments and techniques)

The Metastable Phase Responsible for Hardenig in an Al-Mg Alloy Aged at 473K

2013 ◽  
Vol 748 ◽  
pp. 123-127 ◽  
Author(s):  
Koichiro Fukui ◽  
Ayaka Mori ◽  
Masanori Mitome ◽  
Mahoto Takeda
Keyword(s):  
Precipitation Hardening ◽  
Vickers Microhardness ◽  
Layer Structure ◽  
Metastable Phase ◽  
Mg Alloy ◽  
Stable Phase ◽  
Precipitation Behavior ◽  
Dsc Measurements ◽  
Β Phase ◽  
Phase Precipitate

The present work investigated precipitation behavior in an Al-17at%Mg alloy isothermally aged at 473K, by means of Vickers microhardness tests, DSC measurements and TEM observations. A quantitative analysis of DSC measurements revealed that the metastable β-phase precipitates mainly contribute to precipitation hardening of this alloy aged at 473K. The present STEM-EDX observations confirmed that the metastable β-phase precipitate has a layer structure with a composition similar to the stable phase (Al3Mg2).

scholarly journals Bi3+ and Eu3+ Activated Luminescent Behaviors in Non-Stoichiometric LaO0.65F1.7 Structure

Materials ◽  
2020 ◽  
Vol 13 (10) ◽  
pp. 2326
Author(s):  
Sungjun Yang ◽  
Sangmoon Park
Keyword(s):  
Optical Materials ◽  
Emission Spectra ◽  
Lattice Energy ◽  
Host Lattice ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Diffraction Patterns ◽  
Cation Sites

Optical materials composed of La1-p-qBipEuqO0.65F1.7 (p = 0.001–0.05, q = 0–0.1) were prepared via a solid-state reaction using La(Bi,Eu)2O3 and NH4F precursors at 1050 °C for two hours. X-ray diffraction patterns of the phosphors were obtained permitting the calculation of unit-cell parameters. The two La3+ cation sites were clearly distinguished by exploiting the photoluminescence excitation and emission spectra through Bi3+ and Eu3+ transitions in the non-stoichiometric host lattice. Energy transfer from Bi3+ to Eu3+ upon excitation with 286 nm radiation and its mechanism in the Bi3+- and Eu3+-doped host structures is discussed. The desired Commission Internationale de l’Eclairage values, including emissions in blue-green, white, and red wavelength regions, were obtained from the Bi3+- and Eu3+-doped LaO0.65F1.7 phosphors.

Evaluation of Reference X-ray Diffraction Patterns in the ICDD Powder Diffraction File

1990 ◽  
Vol 34 ◽  
pp. 369-376
Author(s):  
G. J. McCarthy ◽  
J. M. Holzer ◽  
W. M. Syvinski ◽  
K. J. Martin ◽  
R. G. Garvey
Keyword(s):  
Powder Diffraction ◽  
X Ray Diffraction ◽  
Powder Diffraction File ◽  
Cd Rom ◽  
X Ray ◽  
Binary Oxides ◽  
Diffraction Patterns ◽  
Input Format ◽  
Good Agreement

AbstractProcedures and tools for evaluation of reference x-ray powder patterns in the JCPDSICDD Powder Diffraction File are illustrated by a review of air-stable binary oxides. The reference patterns are evaluated using an available microcomputer version of the NBS*A1DS83 editorial program and PDF patterns retrieved directly from the CD-ROM in the program's input format. The patterns are compared to calculated and experimental diffractograms. The majority of the oxide patterns have been found to be in good agreement with the calculated and observed diffractograms, but are often missing some weak reflections routinely observed with a modern diffractometer. These weak reflections are added to the PDF pattern. For the remainder of the phases, patterns are redetermined.

scholarly journals The anomalies and criticality of liquid water

2020 ◽  
Vol 117 (43) ◽  
pp. 26591-26599 ◽  
Author(s):  
Rui Shi ◽  
Hajime Tanaka
Keyword(s):  
Liquid Water ◽  
Liquid Structure ◽  
State Model ◽  
Large Set ◽  
Local Structures ◽  
Accessible Region ◽  
Dynamical Fluctuation ◽  
No Man's Land ◽  
Thermodynamic Anomalies ◽  
Two State Model

The origin of water’s anomalies has been a matter of long-standing debate. A two-state model, dating back to Röntgen, relies on the dynamical coexistence of two types of local structures—locally favored tetrahedral structure (LFTS) and disordered normal-liquid structure (DNLS)—in liquid water. Phenomenologically, this model not only explains water’s thermodynamic anomalies but also can rationalize the existence of a liquid–liquid critical point (LLCP) if there is a cooperative formation of LFTS. We recently found direct evidence for the coexistence of LFTS and DNLS in the experimental structure factor of liquid water. However, the existence of the LLCP and its impact on water’s properties has remained elusive, leaving the origin of water’s anomalies unclear. Here we propose a unique strategy to locate the LLCP of liquid water. First, we make a comprehensive analysis of a large set of experimental structural, thermodynamic, and dynamic data based on our hierarchical two-state model. This model predicts that the two thermodynamic and dynamical fluctuation maxima lines should cross at the LLCP if it exists, which we confirm by hundred-microsecond simulations for model waters. Based on recent experimental results of the compressibility and diffusivity measurements in the no man’s land, we reveal that the two lines cross around 184 K and 173 MPa for real water, suggesting the presence of the LLCP around there. Nevertheless, we find that the criticality is almost negligible in the experimentally accessible region of liquid water because it is too far from the LLCP. Our findings would provide a clue to settle the long-standing debate.

scholarly journals Structural Study on Fat Crystallization Process Heterogeneously Induced by Graphite Surfaces

Molecules ◽  
2020 ◽  
Vol 25 (20) ◽  
pp. 4786
Author(s):  
Fumitoshi Kaneko ◽  
Yoshinori Yamamoto ◽  
Shinichi Yoshikawa
Keyword(s):  
Sampling Method ◽  
Layer Structure ◽  
Thermal Fluctuations ◽  
Attenuated Total Reflection ◽  
Graphite Surface ◽  
Fat Crystallization ◽  
Organic Crystals ◽  
The Novel ◽  
Β Phase ◽  
Hydrocarbon Chains

Some inorganic and organic crystals have been recently found to promote fat crystallization in thermodynamically stable polymorphs, though they lack long hydrocarbon chains. The novel promoters are talc, carbon nanotube, graphite, theobromine, ellagic acid dihydrate, and terephthalic acid, among which graphite surpasses the others in the promotion effect. To elucidate the mechanism, we investigated the influence of graphite surfaces on the crystallization manner of trilaurin in terms of crystal morphology, molecular orientation, and crystallographic features. Polarized optical microscopy, cryo-scanning electron microscopy, synchrotron X-ray diffractometry, and polarized Fourier-transform infrared spectroscopy combined with the attenuated total reflection sampling method were employed for the analyses. All the results suggested that the carbon hexagonal network plane of graphite surfaces have a high potential to facilitate the clustering of fat molecules against high thermal fluctuations in fat melt, the fat molecules form a layer structure parallel to the graphite surface, and the clusters tend to grow into thin plate crystals of the β phase at the temperatures corresponding to low supercooling. The β′ phase also has a larger chance to grow on the graphite surface as supercooling increases.

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