TY - GEN A1 - Nolze, Gert ED - Sen Gupta, S. P. ED - Chatterjee, P. T1 - PowderCell : a mixture between crystal structure visualizer, simulation and refinement tool N2 - The program PowderCell is a crystallographic tool for visualization of Crystal structures. However, it offers also non-conventional features like the fulautomatical generation of subgroups or the consideration of non-standard settings of space-group types. On the one Hand the program is very useful for non-crystallographers who like to get an impression of the atomic arrangement within the unit cell. But also for crystallographers it is recommendable because it contains a lot of additional information which can be extracted and used like data given in the International Tables for Crystallography, Vol. A. However, the most important advantage of the program is the simultaneous calculation of the X-ray or neutron diffraction powder patterns for a mixture of up to 10 crystalline phases. Between more than 7 different characteristic radiations can be chosen and their influence on the resulting powder pattern can be studied. Furthermore, experimental diffractograms can be analysed using a refinement procedure. The implemented LeBail-algorithm allows the investigation of unknown phases. In combination with the refinement algorithm an interface to Shelx offers the possibility for a step by step ab initio structure analysis. Certainly, the user-friendly shell is one reason that especially users who are not so familar with space-group symmetry, crystal structure data or diffractometry use this powerful tool for the solution of scientific or analytical problems as well as in teaching. KW - XRD KW - Simulation KW - Crystal structure KW - Neutron diffraction PY - 2002 SN - 8177642626 SN - 9788177642629 SP - 146 EP - 155 PB - Allied Publishers CY - Kolkata, India AN - OPUS4-38035 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -