forthcoming articles in Acta Crystallographica Section A

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section A: Foundations of Crystallography.

See also Forthcoming articles in all IUCr journals.


Accepted 23 July 2014

An alternative method for data analysis in serial femtosecond crystallography

T. Zhang, Y. Li and L. Wu

Synopsis: A new diffraction data analysis method for SFX is proposed. This method is found to obtain satisfactory results.


Accepted 21 July 2014

Density functional calculations of polysynthetic Brazil twinning in [alpha]-quartz. Corrigenda and addenda

H. Grimmer and B. Delley


Accepted 18 July 2014

The coincidence problem for shifted lattices and crystallographic point packings

M. J. C. Loquias and P. Zeiner

Synopsis: The coincidence problem for lattices, shifted lattices and crystallographic point packings is considered. The results are illustrated using a shifted square lattice and the diamond packing.


Accepted 15 July 2014

An accurate parameterization for the scattering factors, electron densities and electrostatic potentials for neutral atoms that obey all physical constraints

I. Lobato and D. Van Dyck

Synopsis: An efficient procedure and computer program have been developed to perform an accurate parameterization for the scattering factors with the correct inclusion of all physical constraints.


Accepted 11 July 2014

Use of Bond Valence Sums in Modelling the Diffuse Scattering from PZN (PbZn_{1/3}Nb_{2/3}O3)

R. E. Whitfield, T. R. Welberry, M. Pasciak and D. J. Goossens

Synopsis: Diffuse Scattering from PZN (PbZn_{{1/3}}Nb_{{2/3}}O3) has been analysed by combining the average structure revealed by Bragg diffraction with the requirements of the bond-valence sum. This goes beyond previous models, which are more prescriptive and artificial in nature, although not all key aspects of the short-range order can be shown to arise `naturally' out of the modelled interactions.


Accepted 7 July 2014

12-fold Symmetric Quasicrystallography from the lattices {F_4},{B_6} and {E_6}

N. O. Koca, M. Koca and R. Koc


Accepted 5 July 2014

Finite noncrystallographic groups, 11-vertex equiedged triangulated clusters, and polymorphic transformations in metals

A. Talis and V. Kraposhin

Synopsis: The revealed one-to-one correspondence between a set of cosets of the Mathieu group M11, block sets of the Steiner system S (4, 5, 11) and 11-vertex equiedged triangulated clusters determines symmetry allowable transformations between different 11-vertex triangulated clusters as automorphisms of the Steiner system S (4, 5, 11). The said transformations can describe local reconstructions corresponding to polymorphic transformations in metals.


Accepted 3 July 2014

Accurate Atomic Displacement Parameters from Time-of-Flight Neutron Diffraction Data at TOPAZ

M. R. V. Jørgensen, V. R. Hathwar, M. Sist, X. Wang, C. Hoffmann, A. L. Briseno, J. Overgaard and B. B. Iversen

Synopsis: Accurate atomic displacement parameters obtained from time-of-flight single-crystal diffraction neutron data, collected at the newly commissioned SNS beamline TOPAZ, are presented for two organic crystals and compared to those obtained from four alternative methods: experimental charge density modelling, high order independent atom models, estimates from combined TLS analysis and literature values as implemented in SHADE, and Hirshfeld atom refinement based on X-ray diffraction data.


Accepted 26 June 2014

An algorithm for calculating diffraction profiles of 2[theta]-scans for multiple diffraction from crystals and thin films

H.-Y. Chen, M.-S. Chiu, C.-H. Chu and S.-L. Chang

Synopsis: An algorithm for calculating the 2[theta] diffraction profiles is developed based on the dynamical theory of X-ray diffraction for multi-beam cases. The connection between the 2[theta] scanned profiles and the excitation of mode is revealed.


Accepted 20 June 2014

High-flux ptychographic imaging using the new 55 µm-pixel detector `Lambda' based on the Medipix3 readout chip

R. N. Wilke, J. Wallentin, M. Osterhoff, D. Pennicard, A. Zozulya, M. Sprung and T. Salditt


Accepted 17 June 2014

Orthorhombic sphere packings. V. Trivariant lattice complexes of space groups belonging to crystal class 222

H. Sowa

Synopsis: All homogeneous sphere packings were derived that refer to the trivariant orthorhombic lat­tice complexes of the space groups belonging to crystal class 222.


Accepted 11 June 2014

Convergent-beam electron diffraction pattern symmetry of nanodomains in complex lead-based perovskite crystals

K.-H. Kim and J.-M. Zuo




































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