Publisher: IUCr   (Total: 10 journals)   [Sort alphabetically]

Showing 1 - 10 of 10 Journals sorted by number of followers
Acta Crystallographica Section A: Foundations and Advances     Hybrid Journal   (Followers: 8, SJR: 5.99, CiteScore: 13)
Acta Crystallographica Section C: Structural Chemistry     Hybrid Journal   (Followers: 8, SJR: 0.834, CiteScore: 3)
Acta Crystallographica Section F: Structural Biology Communications     Hybrid Journal   (Followers: 8, SJR: 0.592, CiteScore: 1)
J. of Applied Crystallography     Hybrid Journal   (Followers: 7, SJR: 1.635, CiteScore: 3)
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials     Hybrid Journal   (Followers: 6, SJR: 1.654, CiteScore: 5)
Acta Crystallographica Section D : Biological Crystallography     Hybrid Journal   (Followers: 5)
Acta Crystallographica Section E : Crystallographic Communications     Open Access   (Followers: 3, SJR: 0.153, CiteScore: 0)
J. of Synchrotron Radiation     Open Access   (Followers: 3, SJR: 1.65, CiteScore: 3)
IUCrData     Open Access   (Followers: 1)
IUCrJ     Open Access   (SJR: 3.212, CiteScore: 5)
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Acta Crystallographica Section A: Foundations and Advances
Journal Prestige (SJR): 5.99
Citation Impact (citeScore): 13
Number of Followers: 8  
 
  Hybrid Journal Hybrid journal (It can contain Open Access articles)
ISSN (Print) 2053-2733 - ISSN (Online) 1600-5724
Published by IUCr Homepage  [10 journals]
  • Ideas of lattice-basis reduction theory for error-stable Bravais lattice
           determination and abinitio indexing

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      Authors: Oishi-Tomiyasu; R.
      Abstract: In ab initio indexing, for a given diffraction/scattering pattern, the unit-cell parameters and the Miller indices assigned to reflections in the pattern are determined simultaneously. `Ab initio' means a process performed without any good prior information on the crystal lattice. Newly developed ab initio indexing software is frequently reported in crystallography. However, it is not widely recognized that use of a Bravais lattice determination method, which is tolerant of experimental errors, can simplify indexing algorithms and increase their success rates. One of the goals of this article is to collect information on the lattice-basis reduction theory and its applications. The main result is a Bravais lattice determination algorithm for 2D lattices, along with a mathematical proof that it works even for parameters containing large observational errors. It uses two lattice-basis reduction methods that seem to be optimal for different symmetries, similarly to the algorithm for 3D lattices implemented in the CONOGRAPH software. In indexing, a method for error-stable unit-cell identification is also required to exclude duplicate solutions. Several methods are introduced to measure the difference in unit cells known in crystallography and mathematics.
      Keywords: Bravais lattice; lattice basis; reduction; algorithm; indexing
      Citation: urn:issn:2053-2733
      PubDate: 2024-06-25
      DOI: 10.1107/S2053273324004418
      Issue No: Vol. 80, No. 4 (2024)
       
  • Space Group Representations. Theory, Tables and Applications. By Nikolai
           B. Melnikov and Boris I. Reser. Springer Nature Switzerland AG, 2022. ISBN
           978-3-031-13990-1.

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      Authors: Aroyo; M.I.
      Keywords: book review; space-group representations
      Citation: urn:issn:2053-2733
      PubDate: 2024-06-25
      DOI: 10.1107/S2053273324004182
      Issue No: Vol. 80, No. 4 (2024)
       
  • Universal simulation of absorption effects for X-ray diffraction in
           reflection geometry

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      Authors: Dallmann; J., Graetz, J., Hock, R.
      Abstract: Analytical calculations of absorption corrections for X-ray powder diffraction experiments on non-ideal samples with surface roughness, porosity or absorption contrasts from multiple phases require complex mathematical models to represent their material distribution. In a computational approach to this problem, a practicable ray-tracing algorithm is formulated which is capable of simulating angle-dependent absorption corrections in reflection geometry for any given rasterized sample model. Single or multiphase systems with arbitrary surface roughness, porosity and spatial distribution of the phases in any combination can be modeled on a voxel grid by assigning respective values to each voxel. The absorption corrections are calculated by tracing the attenuation of X-rays along their individual paths via a modified shear-warp algorithm. The algorithm is presented in detail and the results of simulated absorption corrections on samples with various surface modulations are discussed in the context of published experimental results.
      Keywords: absorption corrections; microstructure; ray-tracing; surface roughness; powder diffraction
      Citation: urn:issn:2053-2733
      PubDate: 2024-06-07
      DOI: 10.1107/S2053273324003292
      Issue No: Vol. 80, No. 4 (2024)
       
  • Development of an innovative diffraction scattering theory of X-rays and
           electrons in imperfect crystals

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      Authors: Chukhovskii; F.N.
      Abstract: Fundamental equations describing the X-ray and electron diffraction scattering in imperfect crystals have been derived in the form of the matrix Fredholm–Volterra integral equation of the second kind. A theoretical approach has been developed using the perfect-crystal Green function formalism. In contrast, another approach utilizes the wavefield eigenfunctions related to the diagonalized matrix propagators of the conventional Takagi–Taupin and Howie–Whelan equations. Using the Liouville–Neumann-type series formalism for building up the matrix Fredholm–Volterra integral equation solutions, the general resolvent function solutions of the X-ray and electron diffraction boundary-valued Cauchy problems have been obtained. Based on the resolvent-type solutions, the aim is to reveal the features of the diffraction scattering onto the crystal lattice defects, including the mechanisms of intra- and interbranch wave scattering in the strongly deformed regions in the vicinity of crystal lattice defect cores. Using the two-stage resolvent solution of the second order, this approach has been supported by straightforward calculation of the electron bright- and dark-field contrasts of an edge dislocation in a thick foil. The results obtained for the bright- and dark-field profiles of the edge dislocation are discussed and compared with analogous ones numerically calculated by Howie & Whelan [Proc. R. Soc. A (1962), 267, 206].
      Keywords: X-ray diffraction scattering; electron diffraction scattering; boundary-value Cauchy problem; resolvent-type solution
      Citation: urn:issn:2053-2733
      PubDate: 2024-05-31
      DOI: 10.1107/S2053273324002730
      Issue No: Vol. 80, No. 4 (2024)
       
  • The description of octahedral crystals using five parameters

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      Authors: Stepenshchikov; D.G., Pavlushin, A.D.
      Abstract: The shape of a flat-faceted octahedral crystal can be uniquely defined by the measured distances between pairs of its parallel facets and the length of one of its false edges. In total, only five numerical values are involved in this approach. Some interdependencies of parameters that allow one to control the correctness of measurements were derived. The proposed method is suitable for describing the shape as full-faceted, or as incomplete octahedral crystals (e.g. diamond) with unequally developed facets. This so-called `real crystal form' can be considered as one of the typomorphic features of minerals, connecting the dissymmetry to the anisotropy of the host rock. The measurement results can be used in crystallo-morphological analysis, restoration of the lost crystal shape in the case of man-made damage and in the practice of diamond prospecting.
      Keywords: octahedra; diamond; morphology; geometry; real form
      Citation: urn:issn:2053-2733
      PubDate: 2024-05-28
      DOI: 10.1107/S2053273324003097
      Issue No: Vol. 80, No. 4 (2024)
       
  • A new order parameter model for the improper ferroelastic phase
           transitions in KMnF3 single crystal

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      Authors: Kim; I.-H., Kim, I.-H., Jang, K.-O., Kim, S.-W.
      Pages: 329 - 338
      Abstract: This paper proposes a new order parameter model which satisfactorily explains complicated symmetry changes, the temperature–pressure (T–P) phase diagram and elastic anomalies observed experimentally with the improper ferroelastic phase transitions in multiferroic KMnF3 single crystal. First, it is shown that the order parameter model is transformed according to the four-dimensional reducible representation of the wavevector star channel group. Second, based on the order parameter model and the singularity theory, the sixth-order structurally stable Landau potential model is constructed. Finally, the theoretical T–P phase diagram is plotted and the elastic anomalies possible for each of the phase transitions are discussed.
      Keywords: improper ferroelastic phase transitions; KMnF3 single crystal; wavevector star channel group; reducible order parameter model; sixth-order structurally stable Landau potential model; T–P phase diagram; elastic anomalies; Landau theory
      Citation: urn:issn:2053-2733
      PubDate: 2024-06-27
      DOI: 10.1107/S2053273324004352
      Issue No: Vol. 80, No. 4 (2024)
       
 
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Publisher: IUCr   (Total: 10 journals)   [Sort alphabetically]

Showing 1 - 10 of 10 Journals sorted by number of followers
Acta Crystallographica Section A: Foundations and Advances     Hybrid Journal   (Followers: 8, SJR: 5.99, CiteScore: 13)
Acta Crystallographica Section C: Structural Chemistry     Hybrid Journal   (Followers: 8, SJR: 0.834, CiteScore: 3)
Acta Crystallographica Section F: Structural Biology Communications     Hybrid Journal   (Followers: 8, SJR: 0.592, CiteScore: 1)
J. of Applied Crystallography     Hybrid Journal   (Followers: 7, SJR: 1.635, CiteScore: 3)
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials     Hybrid Journal   (Followers: 6, SJR: 1.654, CiteScore: 5)
Acta Crystallographica Section D : Biological Crystallography     Hybrid Journal   (Followers: 5)
Acta Crystallographica Section E : Crystallographic Communications     Open Access   (Followers: 3, SJR: 0.153, CiteScore: 0)
J. of Synchrotron Radiation     Open Access   (Followers: 3, SJR: 1.65, CiteScore: 3)
IUCrData     Open Access   (Followers: 1)
IUCrJ     Open Access   (SJR: 3.212, CiteScore: 5)
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School of Mathematical and Computer Sciences
Heriot-Watt University
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Email: journaltocs@hw.ac.uk
Tel: +00 44 (0)131 4513762
 


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