scholarly journals Calculation of the nonstoichiometry area of nanocrystalline palladium (II) oxide films

2021 ◽  
Vol 23 (1) ◽  
Author(s):  
Alexander M. Samoylov ◽  
Dmitry I. Pelipenko ◽  
Natalia S. Kuralenko
Keyword(s):  
Cell Volume ◽  
Thermal Oxidation ◽  
Unit Cell Volume ◽  
High Vacuum ◽  
Oxide Films ◽  
Homogeneity Region ◽  
Unit Cell ◽  
Oxygen Atmosphere ◽  
Stoichiometric Ratio ◽  
Tetragonal Lattice

Nanocrystalline palladium (II) oxide films were synthesised using thermal oxidation in the oxygen atmosphere of the initial ultradispersed metal palladium layers with a thickness of ~ 35 nanometres that were obtained on SiO2/Si (100) substrates using the method of thermal sublimation in high vacuum. Using X-ray analysis, it was established that during thermal oxidation in the oxygen atmosphere within the temperature range T = 670–970 K the values of the a and c parameters of the tetragonal lattice as well as the unit cell volume of nanocrystalline PdO films increased monotonously with the rise of the temperature reaching the maximum values at T = 950–970 K. It was found that the parameters of the tetragonal lattice and the unit cell volume of nanocrystalline PdO films decreased as the oxidation temperature increased up to T > 970 KBased on the ratio of the c/a parameters, it was shown that the main contribution to the deformation phenomena of the tetragonal lattice were mostly due to the increase in the elementary translations along the coordination axes OX and OY. Based on an assumption that the ionic component of the chemical bond is essential to the palladium (II) oxide structure, we suggested a method for the calculation of the range of the nonstoichiometry area for nanocrystalline PdO films, using the reported data on the radii of cation Pd2+ and anion O2- taking into account their coordination environment. The results of the calculations showed that nanocrystalline PdO films synthesised with an oxygen pressure of ~ 105 kPa are characterisedby the two-sided homogeneity region in relation to the stoichiometric ratio of the components. The homogeneity region of nanocrystalline PdO films is characterised by the retrograde solidus line in the range of the temperatures T = 770–1070 K.

scholarly journals Allanite at high temperature: effect of REE on the thermal behaviour of epidote-group minerals

2021 ◽  
Vol 48 (9) ◽  
Author(s):  
G. Diego Gatta ◽  
Francesco Pagliaro ◽  
Paolo Lotti ◽  
Alessandro Guastoni ◽  
Laura Cañadillas-Delgado ◽  
...  
Keyword(s):  
Cell Volume ◽  
Thermal Behaviour ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Atomic Scale ◽  
Elastic Behaviour ◽  
Positive Trend ◽  
Cell Parameters ◽  
Thermal Anisotropy ◽  
Different Temperatures

AbstractThe thermal behaviour of a natural allanite-(Ce) has been investigated up to 1073 K (at room pressure) by means of in situ synchrotron powder X-ray diffraction and single-crystal neutron diffraction. Allanite preserves its crystallinity up to 1073 K. However, up to 700 K, the thermal behaviour along the three principal crystallographic axes, of the monoclinic β angle and of the unit-cell volume follow monotonically increasing trends, which are almost linear. At T > 700–800 K, a drastic change takes place: an inversion of the trend is observed along the a and b axes (more pronounced along b) and for the monoclinic β angle; in contrast, an anomalous increase of the expansion is observed along the c axis, which controls the positive trend experienced by the unit-cell volume at T > 700–800 K. Data collected back to room T, after the HT experiments, show unit-cell parameters significantly different with respect to those previously measured at 293 K: allanite responds with an ideal elastic behaviour up to 700 K, and at T > 700–800 K its behaviour deviates from the elasticity field. The thermo-elastic behaviour up to 700 K was modelled with a modified Holland–Powell EoS; for the unit-cell volume, we obtained the following parameters: VT0 = 467.33(6) Å3 and αT0(V) = 2.8(3) × 10–5 K−1. The thermal anisotropy, derived on the basis of the axial expansion along the three main crystallographic directions, is the following: αT0(a):αT0(b):αT0(c) = 1.08:1:1.36. The T-induced mechanisms, at the atomic scale, are described on the basis of the neutron structure refinements at different temperatures. Evidence of dehydroxylation effect at T ≥ 848 K are reported. A comparison between the thermal behaviour of allanite, epidote and clinozoisite is carried out.

scholarly journals Study of Structural, Magnetic, and Mossbauer Properties of Dy2Fe16Ga1−xNbx (0.0 ≤ x ≤ 1.0) Prepared via Arc Melting Process

2021 ◽  
Vol 7 (3) ◽  
pp. 42
Author(s):  
Jiba N. Dahal ◽  
Kalangala Sikkanther Syed Ali ◽  
Sanjay R. Mishra
Keyword(s):  
Isomer Shift ◽  
Cell Volume ◽  
Intermetallic Compounds ◽  
Unit Cell Volume ◽  
Rietveld Analysis ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
X Ray ◽  
Arc Melting ◽  
Nb Content

Intermetallic compounds of Dy2Fe16Ga1−xNbx (x = 0.0 to 1.00) were synthesized by arc melting. Samples were investigated for structural, magnetic, and hyperfine properties using X-ray diffraction, vibration sample magnetometer, and Mossbauer spectrometer, respectively. The Rietveld analysis of room temperature X-ray diffraction data shows that all the samples were crystallized in Th2Fe17 structure. The unit cell volume of alloys increased linearly with an increase in Nb content. The maximum Curie temperature Tc ~523 K for x = 0.6 sample is higher than Tc = 153 K of Dy2Fe17. The saturation magnetization decreased linearly with increasing Nb content from 61.57 emu/g for x = 0.0 to 42.46 emu/g for x = 1.0. The Mössbauer spectra and Rietveld analysis showed a small amount of DyFe3 and NbFe2 secondary phases at x = 1.0. The hyperfine field of Dy2Fe16Ga1−xNbx decreased while the isomer shift values increased with the Nb content. The observed increase in isomer shift may have resulted from the decrease in s electron density due to the unit cell volume expansion. The substantial increase in Tc of thus prepared intermetallic compounds is expected to have implications in magnets used for high-temperature applications.

scholarly journals Neutron diffractometer covering protein crystals with large unit cell at J-PARC

2014 ◽  
Vol 70 (a1) ◽  
pp. C1746-C1746
Author(s):  
Kazuo Kurihara ◽  
Katsuaki Tomoyori ◽  
Taro Tamada ◽  
Ryota Kuroki
Keyword(s):  
Cell Volume ◽  
Unit Cell Volume ◽  
Structural Information ◽  
Unit Cell ◽  
Proton Accelerator ◽  
Neutron Guide ◽  
Time Dimension ◽  
Hydrogen Atoms ◽  
Large Unit ◽  
Large Unit Cell

The structural information of hydrogen atoms and hydration waters obtained by neutron protein crystallography is expected to contribute to elucidation of protein function and its improvement. However, many proteins, especially membrane proteins and protein complexes, have larger molecular weight and then unit cells of their crystals have larger volume, which is out of range of measurable unit cell volume for conventional diffractometers. Therefore, our group had designed the diffractometer which can cover such crystals with large unit cell volume (target lattice length: 250 Å). This diffractometer is dedicated for protein single crystals and has been proposed to be installed at J-PARC (Japan Proton Accelerator Research Complex). Larger unit cell volume causes a problem to separate spots closer to each other in spatial as well as time dimension in diffraction images. Therefore, our proposed diffractometer adopts longer camera distance (L2 = 800mm) and selects decoupled hydrogen moderator as neutron source which has shorter pulse width. Under the conditions that L1 is 33.5m, beam divergence 0.40and crystal edge size 2mm, this diffractometer is estimated to be able to resolves spots diffracted from crystals with a lattice length of 220 Å in each axis at d-space of 2.0 Å. In order to cover large neutron detecting area due to long camera distance, novel large-area detector (larger than 300mm × 300mm) with a spatial resolution of better than 2.5mm is under development. More than 40 these detectors plan to be installed, providing the total solid angle coverage of larger than 33%. For neutron guide, ellipsoidal supermirror is considered to be adopted to increase neutron flux at the sample position. The final gain factor of this diffractometer is estimated to be about 20 or larger as compared with BIX-3/4 diffractometers operated in the research reactor JRR-3 at JAEA (Japan Atomic Energy Agency) [1,2].

X-ray powder diffraction data for tetrazene nitrate monohydrate, C2H9N11O4

2021 ◽  
pp. 1-3
Author(s):  
J. Maixner ◽  
J. Ryšavý
Keyword(s):  
Cell Volume ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

X-ray powder diffraction data, unit-cell parameters, and space group for tetrazene nitrate monohydrate, C2H9N11O4, are reported [a = 5.205(1) Å, b = 13.932(3) Å, c = 14.196(4) Å, β = 97.826(3)°, unit-cell volume V = 1019.8(4) Å3, Z = 4, and space group P21/c]. All measured lines were indexed and are consistent with the P21/c space group. No detectable impurities were observed.

SUPPRESSION OF SUPERCONDUCTIVITY AND STRUCTURAL CHANGES IN R1-xPrxBa2Cu3O7-y (R=Sm, Gd, Er, Tm, Y)

1992 ◽  
Vol 06 (16n17) ◽  
pp. 1069-1074 ◽  
Author(s):  
P. LIU ◽  
W. J. ZHU ◽  
J. L. ZHANG ◽  
S. Q. GUO ◽  
S. L. JIA ◽  
...  
Keyword(s):  
Transition Temperature ◽  
Cell Volume ◽  
Superconducting Transition Temperature ◽  
Unit Cell Volume ◽  
Structural Changes ◽  
Unit Cell ◽  
Superconducting Transition ◽  
Lattice Constants

The compounds R 1-x Pr x Ba 2 Cu 3 O 7-y ( R = Sm , Gd , Er , Tm and Y ) have been prepared and examined for superconductivity and structural changes. It is observed that the superconducting transition temperature Tc of R 1-x Pr x Ba 2 Cu 3 O 7-y decreases monotonically with increasing Pr concentration for all systems. At constant Pr concentration, Tc decreases approximately linearly with increasing radius with R cations while the lattice constants a,b,c and unit cell volume V increase. The correlation of both the Tc and the lattice constants with the radius of R cations is the same as for 1:2:4, 2:4:7, and 1:2:1:2 compounds.

X-ray powder diffraction data for copper(II), bis[(2E)-3-methoxy-2-[(2,6-dimethylphenyl)imino]-4-[(2,6-dimethylphenyl)imino-κN]-3-pentanolato-κO] complex

2013 ◽  
Vol 28 (4) ◽  
pp. 296-298
Author(s):  
R. Pažout ◽  
J. Maixner ◽  
A.S. Jones ◽  
J. Merna
Keyword(s):  
Cell Volume ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

X-ray powder diffraction data, unit-cell parameters, and space group for a new bis(β-diiminato) Cu(II) complex, C44H54CuN4O4, are reported [a = 8.683(3) Å, b = 11.216(3) Å, c = 11.753(4) Å, α = 66.27(3), β = 84.61(3), γ = 78.85(3), unit-cell volume V = 1027.77 Å3, Z = 1, and space group P-1]. All measured lines were indexed and are consistent with the P-1 space group. No detectable impurity was observed.

X-ray powder diffraction data for deoxyschisandrin

2013 ◽  
Vol 28 (3) ◽  
pp. 231-233 ◽  
Author(s):  
Li Li Zhang ◽  
Qing Qing Pan ◽  
Dan Xiao ◽  
Xiao Qing Wu ◽  
Qing Wang ◽  
...  
Keyword(s):  
Cell Volume ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

X-ray powder diffraction data, unit-cell parameters, and space group for deoxyschisandrin, C24H32O6, are reported [a = 13.083(3) Å, b = 19.563(9) Å, c = 8.805(6) Å, β = 90.472(0)°, unit-cell volume V = 2253.82 Å3, Z = 4, and space group P21]. All measured lines were indexed and are consistent with the P21 space group. No detectable impurity was observed.

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