X-ray measurement of the root-mean-square displacement of atoms in zinc single crystals. A case of high anisotropic extinction

1977 ◽  
Vol 33 (4) ◽  
pp. 593-601 ◽  
Author(s):  
E. Rossmanith
Author(s):  
Kohei Unoki ◽  
Akira Yoshiasa ◽  
Ginga Kitahara ◽  
Tadao Nishiayama ◽  
Makoto Tokuda ◽  
...  

Single crystals of Ni3Se2 (trinickel diselenide) and NiSe (nickel selenide) with stoichiometric chemical compositions were grown in evacuated silica-glass tubes. The chemical compositions of the single crystals of Ni3Se2 and NiSe were determined by scanning electron microscopy and energy-dispersive X-ray spectroscopy (SEM/EDS). The crystal structures of Ni3Se2 [rhombohedral, space group R32, a = 6.02813 (13), c = 7.24883 (16) Å, Z = 3] and NiSe [hexagonal, space group P63/mmc, a = 3.66147 (10), c = 5.35766 (16) Å, Z = 2] were analyzed by single-crystal X-ray diffraction and refined to yield R values of 0.020 and 0.018 for 117 and 85 unique reflections, respectively, with F o > 4σ(F o). R32 is a Sohncke type of space group where enantiomeric structures can exist; the single-domain structure obtained by the refinement was confirmed to be correct by a Flack parameter of −0.05 (2). The existence of Ni—Ni bonds was confirmed in both compounds, in addition to the Ni—Se bonds. The value of the atomic displacement parameter (mean-square displacement) of each atom in NiSe was larger than that in Ni3Se2. The larger amplitude of the atoms in NiSe corresponds to longer Ni—Se and Ni—Ni bond lengths in NiSe than in Ni3Se2. The Debye temperatures, θD, estimated from observed mean-square displacements for Ni and Se in Ni3Se2, were 322 and 298 K, respectively, while those for Ni and Se in NiSe were 246 and 241 K, respectively. The existence of large cavities in the structure and the weak bonding force are likely responsible for the brittle and soft nature of the NiSe crystal.


Author(s):  
Mitra Esmailzadeh ◽  
Aouni A. Lakis

A method is presented to predict the root mean square displacement response of an open curved thin shell structure subjected to a turbulent boundary-layer-induced random pressure field. The basic formulation of the dynamic problem is an efficient approach combining classic thin shell theory and the finite element method. The displacement functions are derived from Sanders’ thin shell theory. A numerical approach is proposed to obtain the total root mean square displacements of the structure in terms of the cross-spectral density of random pressure fields. The cross-spectral density of pressure fluctuations in the turbulent pressure field is described using the Corcos formulation. Exact integrations over surface and frequency lead to an expression for the total root mean square displacement response in terms of the characteristics of the structure and flow. An in-house program based on the presented method was developed. The total root mean square displacements of a curved thin blade subjected to turbulent boundary layers were calculated and illustrated as a function of free stream velocity and damping ratio. A numerical implementation for the vibration of a cylinder excited by fully developed turbulent boundary layer flow was presented. The results compared favorably with those obtained using software developed by Lakis et al.


2020 ◽  
Vol 499 (2) ◽  
pp. 2513-2522
Author(s):  
E Sonbas ◽  
K Mohamed ◽  
K S Dhuga ◽  
A Tuncer ◽  
E Göğüş

ABSTRACT Black hole transients are known to undergo spectral transitions that form q-shaped tracks on a hardness intensity diagram. In this work, we use the archival Rossi X-ray Timing Explorer data to extract a characteristic minimal time-scale for the spectral states in GX 339−4 for the 2002–2003 and 2010 outbursts. We use the extracted time-scale to construct an intensity variability diagram for each outburst. This new diagram is comparable to the traditional hardness intensity diagram and offers the potential for probing the underlying dynamics associated with the evolution of the relevant emission regions in black hole transients. We confirm this possibility by connecting the minimal time-scale with the inner disc radius, Rin (estimated from spectral fits), and demonstrate a positive correlation between these variables as the system evolves through its spectral transitions. Furthermore, we probe the relation between the minimal time-scale and the break frequencies extracted from the power spectral densities. Lastly, we examine a possible link between the extracted time-scale and a traditional measure of variability, i.e. the root mean square, determined directly from the power spectra.


2002 ◽  
Vol 58 (2) ◽  
pp. 244-250 ◽  
Author(s):  
Maria H. Johansson ◽  
Stefanus Otto ◽  
Åke Oskarsson

A series of structures of trans-[MX 2(PBz3)2] [M = Pt, X = Cl−; PBz3 = tribenzylphosphine (1), I−, trans-diiodobis(tribenzylphosphine)platinum(II) (2), and NCS−, trans-di(thiocyanate)bis(tribenzylphosphine)platinum(II) (3); M = Pd, X = I−, trans-diiodobis(tribenzylphosphine)palladium(II) (4)] have been characterized by X-ray crystallography. In all compounds each tribenzylphosphine has one benzylcarbon close to the coordination plane. In (1), (2) and (4) those (in-plane) C atoms, from the two different PBz3, exhibit an anti conformation along the P—P axis, while (3) has the gauche conformation. Root mean square (RMS) calculations and half-normal probability plots show that the complexes in (2) and (4) are very similar and the only significant differences between them are the M—P bonds, 2.354 (4) and 2.330 (5) Å, and the M—I bond distances, 2.604 (1) and 2.611 (2) Å, for Pd and Pt, respectively. Calculations of the steric demand of the PBz3 ligands based on the Tolman model gave values ranging from 155 to 178° for the effective and 156 to 179° for the Tolman angles, respectively.


1995 ◽  
Vol 399 ◽  
Author(s):  
K.W. Evans-Lutterodt ◽  
Mau-Tsu Tang

ABSTRACTResults from X-ray diffraction studies of the morphology of the growing Si(001 )/SiO2 interface are presented. We show the evolution of the root mean square roughness as a function of the growth variables, and we try to go beyond the root mean square parametrization of the interface by measuring the spectral distribution of interface fluctuations. Within our current experimental sensitivies we cannot resolve any fluctuations with a finite in-plane momentum transfer.


Entropy ◽  
2020 ◽  
Vol 22 (4) ◽  
pp. 405
Author(s):  
Piotr Weber ◽  
Piotr Bełdowski ◽  
Krzysztof Domino ◽  
Damian Ledziński ◽  
Adam Gadomski

This work presents the analysis of the conformation of albumin in the temperature range of 300 K – 312 K , i.e., in the physiological range. Using molecular dynamics simulations, we calculate values of the backbone and dihedral angles for this molecule. We analyze the global dynamic properties of albumin treated as a chain. In this range of temperature, we study parameters of the molecule and the conformational entropy derived from two angles that reflect global dynamics in the conformational space. A thorough rationalization, based on the scaling theory, for the subdiffusion Flory–De Gennes type exponent of 0 . 4 unfolds in conjunction with picking up the most appreciable fluctuations of the corresponding statistical-test parameter. These fluctuations coincide adequately with entropy fluctuations, namely the oscillations out of thermodynamic equilibrium. Using Fisher’s test, we investigate the conformational entropy over time and suggest its oscillatory properties in the corresponding time domain. Using the Kruscal–Wallis test, we also analyze differences between the mean root mean square displacement of a molecule at various temperatures. Here we show that its values in the range of 306 K – 309 K are different than in another temperature. Using the Kullback–Leibler theory, we investigate differences between the distribution of the mean root mean square displacement for each temperature and time window.


1970 ◽  
Vol 48 (7) ◽  
pp. 1151-1154 ◽  
Author(s):  
H. D. Grundy ◽  
I. D. Brown

The crystal structures of K2ReCl6, K2ReBr6, and K2PtBr6 have been refined using data collected on a single-crystal X-ray diffractometer to give weighted agreement indices ranging from 0.026 to 0.054 for 75 to 90 nonequivalent reflections. The following bond lengths were obtained: Re—Cl = 235 pm, Re—Br = 248 pm, Pt—Br = 246 pm, K—Cl = 348 pm, and K—Br = 367 and 364 pm in the Re and Pt compounds, respectively. The differences in the root-mean-square angles of libration of the MX62− ions in these and a number of isomorphous crystals are discussed.


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