Journal of Applied Crystallography
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<i>iotbx.cif</i>: a comprehensive CIF toolbox iotbx.cif is a new software module for the development of applications that make use of the CIF format. Comprehensive tools are provided for input, output and validation of CIFs, as well as for interconversion with high-levelcctbx [Grosse-Kunstleve, Sauter, Moriarty & Adams (2002).J. Appl. Cryst. 35 , 126–136] crystallographic objects. The interface to the library is written in Python, whilst parsing is carried out using a compiled parser, combining the performance of a compiled language (C++) with the benefits of using an interpreted language.
Journal of Applied Crystallography - Tập 44 Số 6 - Trang 1259-1263 - 2011
Numbering the crystallographic variants in phase transformation
Journal of Applied Crystallography - Tập 25 Số 6 - Trang 724-730 - 1992
Orientation relationship of Widmannstätten plates in an iron meteorite measured with high-energy synchrotron radiation The orientation distribution of the Widmannstätten plates was measured in a sample of the Gibeon iron–nickel meteorite. The measurements were made with high-energy synchrotron radiation at beamline BW5 at HASYLAB/DESY in Hamburg using a high-resolution `moving-detector' technique. The measurements reveal a continuous range of orientations stretching out from both sides of the Nishiyama–Wassermann orientation to the Kurdjumov–Sachs orientations, as well as a minor `spread-pipe' between the Kurdjumov–Sachs ends of neighbouring non-coplanar orientation variants.
Journal of Applied Crystallography - Tập 36 Số 1 - Trang 137-140 - 2003
Grain-scale characterization of transformation textures Orientation relationships during the austenite-to-ferrite (γ-to-α) phase transformation were investigated using electron back-scattered diffraction (EBSD) on a bainitic steel containing retained austenite. The steel was hot rolled within the austenite phase field, but below the `no-recrystallization' temperature, to two different strains. The observed orientation relationships between the bainite and retained austenite are expressed in Rodrigues–Frank space. The exact Kurdjumov–Sachs relation was never found. The local spread of orientation in the parent austenite (owing to deformation) is seen to be inherited by the bainite. This is attributed to the displacive mode of transformation to bainite. The influence of austenite prior deformation on the occurrence of variant selection was also studied. It is shown that a critical strain is necessary in order to observe a significant amount of variant selection.
Journal of Applied Crystallography - Tập 37 Số 3 - Trang 417-425 - 2004
The calculation of a parent grain orientation from inherited variants for approximate (b.c.c.–h.c.p.) orientation relations The orientations of parent β grains are evaluated from several α variants inherited from the same parent during the body-centred cubic (b.c.c.) to hexagonal close packed (h.c.p.) phase transformation. The proposed calculation, based on orientation correlating and orientation averaging, is particularly useful when the inherited variants are not strictly related to the parent orientation by a strict Burgers orientation relation or when the orientations of the inherited volumes vary slightly at different locations of the variant. This method of parent identification from variant orientations is an improvement of a previously published method.
Journal of Applied Crystallography - Tập 35 Số 4 - Trang 401-405 - 2002
Determination of the Orientation of a Parent β Grain from the Orientations of the Inherited α Plates in the Phase Transformation from Body-Centred Cubic to Hexagonal Close Packed Knowledge of the orientations of several α plates inherited from the body-centred-cubic–hexagonal-close-packed phase transformation of a β grain allows us to determine the orientation of the latter, provided that a strict orientation relation between the two lattices exists. This contribution discusses the problem of the uniqueness of the solution and leads to the conclusion that the number of different α orientations required for that purpose is three in the less favourable case but is reduced to two in the most favourable case.
Journal of Applied Crystallography - Tập 28 Số 5 - Trang 571-576 - 1995
<i>CHAINSAW</i>: a program for mutating pdb files used as templates in molecular replacement CHAINSAW is a model editing program for use in molecular replacement. Given a sequence alignment between template and target, it modifies the template structure on a residue-by-residue basis by pruning nonconserved residues while leaving conserved residues unchanged. Three degrees of pruning are possible. An internal alignment algorithm is used to cope with any residues that may be missing from the X-ray structure.CHAINSAW has been successfully used as a tool to assist in solving a number of protein structures.
Journal of Applied Crystallography - Tập 41 Số 3 - Trang 641-643 - 2008
A rapid method for analysing the breadths of diffraction and spectral lines using the Voigt function
Journal of Applied Crystallography - Tập 11 Số 1 - Trang 10-14 - 1978
Oxygen precipitation in heavily boron-doped silicon
Journal of Applied Crystallography - Tập 24 Số 5 - Trang 576-580 - 1991
VALENCE: a program for calculating bond valences
Journal of Applied Crystallography - Tập 29 Số 4 - Trang 479-480 - 1996
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