scholarly journals Neutron diffraction, x-ray diffraction, and specific heat studies of orbital ordering inYVO3

2002 ◽  
Vol 65 (17) ◽  
Author(s):  
G. R. Blake ◽  
T. T. M. Palstra ◽  
Y. Ren ◽  
A. A. Nugroho ◽  
A. A. Menovsky
Keyword(s):  
Neutron Diffraction ◽  
Specific Heat ◽  
Orbital Ordering ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals Spin-resolved atomic orbital model refinement for combined charge and spin density analysis: application to the YTiO3 perovskite

2021 ◽  
Vol 77 (2) ◽  
pp. 96-104
Author(s):  
Iurii Kibalin ◽  
Ariste Bolivard Voufack ◽  
Mohamed Souhassou ◽  
Béatrice Gillon ◽  
Jean-Michel Gillet ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Atomic Orbital ◽  
Orbital Method ◽  
Orbital Ordering ◽  
X Ray Diffraction ◽  
X Ray ◽  
Analysis Application ◽  
Density Analysis ◽  
Perovskite Crystal ◽  
Polarized Neutron

A new crystallographic method is proposed in order to refine a spin-resolved atomic orbital model against X-ray and polarized neutron diffraction data. This atomic orbital model is applied to the YTiO3 perovskite crystal, where orbital ordering has previously been observed by several techniques: X-ray diffraction, polarized neutron diffraction and nuclear magnetic resonance. This method gives the radial extension, orientation and population of outer atomic orbitals for each atom. The interaction term between Ti3+, Y3+ cations and O2− ligands has been estimated. The refinement statistics obtained by means of the orbital method are compared with those obtained by the multipole model previously published.

Texture measurements in Al2O3 using BEKP

1994 ◽  
Vol 52 ◽  
pp. 608-609
Author(s):  
M. D. Vaudin ◽  
J. P. Cline
Keyword(s):  
Neutron Diffraction ◽  
Rapid Method ◽  
Crystallographic Orientation ◽  
Specimen Surface ◽  
X Ray Diffraction ◽  
Anisotropic Crystal ◽  
X Ray ◽  
Verification Method ◽  
Crystal Properties ◽  
Backscattered Electron

The study of preferred crystallographic orientation (texture) in ceramics is assuming greater importance as their anisotropic crystal properties are being used to advantage in an increasing number of applications. The quantification of texture by a reliable and rapid method is required. Analysis of backscattered electron Kikuchi patterns (BEKPs) can be used to provide the crystallographic orientation of as many grains as time and resources allow. The technique is relatively slow, particularly for noncubic materials, but the data are more accurate than any comparable technique when a sufficient number of grains are analyzed. Thus, BEKP is well-suited as a verification method for data obtained in faster ways, such as x-ray or neutron diffraction. We have compared texture data obtained using BEKP, x-ray diffraction and neutron diffraction. Alumina specimens displaying differing levels of axisymmetric (0001) texture normal to the specimen surface were investigated.BEKP patterns were obtained from about a hundred grains selected at random in each specimen.

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.

Polarization-dependent resonant-x-ray diffraction in charge- and orbital-ordering phase ofNd1/2Sr1/2MnO3

1999 ◽  
Vol 60 (4) ◽  
pp. 2425-2428 ◽  
Author(s):  
K. Nakamura ◽  
T. Arima ◽  
A. Nakazawa ◽  
Y. Wakabayashi ◽  
Y. Murakami
Keyword(s):  
Orbital Ordering ◽  
X Ray Diffraction ◽  
X Ray

Investigation of Residual Stress/Strain and Texture in a Large Dissimilar Metal Weld Using Synchrotron Radiation and Neutrons

2013 ◽  
Vol 772 ◽  
pp. 193-199 ◽  
Author(s):  
Carsten Ohms ◽  
Rene V. Martins
Keyword(s):  
Synchrotron Radiation ◽  
Neutron Diffraction ◽  
Residual Stresses ◽  
Large Scale ◽  
High Energy ◽  
X Ray Diffraction ◽  
Butt Weld ◽  
X Ray ◽  
Component Size ◽  
Thin Slice

Bi-metallic piping welds are frequently used in light water nuclear reactors to connect ferritic steel pressure vessel nozzles to austenitic stainless steel primary cooling piping systems. An important aspect for the integrity of such welds is the presence of residual stresses. Measurement of these residual stresses presents a considerable challenge because of the component size and because of the material heterogeneity in the weld regions. The specimen investigated here was a thin slice cut from a full-scale bi-metallic piping weld mock-up. A similar mock-up had previously been investigated by neutron diffraction within a European research project called ADIMEW. However, at that time, due to the wall thickness of the pipe, stress and spatial resolution of the measurements were severely restricted. One aim of the present investigations by high energy synchrotron radiation and neutrons used on this thin slice was to determine whether such measurements would render a valid representation of the axial strains and stresses in the uncut large-scale structure. The advantage of the small specimen was, apart from the easier manipulation, the fact that measurement times facilitated a high density of measurements across large parts of the test piece in a reasonable time. Furthermore, the recording of complete diffraction patterns within the accessible diffraction angle range by synchrotron X-ray diffraction permitted mapping the texture variations. The strain and stress results obtained are presented and compared for the neutron and synchrotron X-ray diffraction measurements. A strong variation of the texture pole orientations is observed in the weld regions which could be attributed to individual weld torch passes. The effect of specimen rocking on the scatter of the diffraction data in the butt weld region is assessed during the neutron diffraction measurements.

scholarly journals Accurate H-atom parameters for the two polymorphs of L-histidine at 5, 105 and 295 K

2021 ◽  
Vol 77 (5) ◽  
pp. 785-800
Author(s):  
Giulia Novelli ◽  
Charles J. McMonagle ◽  
Florian Kleemiss ◽  
Michael Probert ◽  
Horst Puschmann ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Single Crystal ◽  
Diffraction Data ◽  
Crystal Packing ◽  
Basis Sets ◽  
X Ray Diffraction ◽  
X Ray ◽  
Refinement Method ◽  
Primary Amino ◽  
Precision And Accuracy

The crystal structure of the monoclinic polymorph of the primary amino acid L-histidine has been determined for the first time by single-crystal neutron diffraction, while that of the orthorhombic polymorph has been reinvestigated with an untwinned crystal, improving the experimental precision and accuracy. For each polymorph, neutron diffraction data were collected at 5, 105 and 295 K. Single-crystal X-ray diffraction experiments were also performed at the same temperatures. The two polymorphs, whose crystal packing is interpreted by intermolecular interaction energies calculated using the Pixel method, show differences in the energy and geometry of the hydrogen bond formed along the c direction. Taking advantage of the X-ray diffraction data collected at 5 K, the precision and accuracy of the new Hirshfeld atom refinement method implemented in NoSpherA2 were probed choosing various settings of the functionals and basis sets, together with the use of explicit clusters of molecules and enhanced rigid-body restraints for H atoms. Equivalent atomic coordinates and anisotropic displacement parameters were compared and found to agree well with those obtained from the corresponding neutron structural models.

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