Das Suchergebnis hat sich seit Ihrer Suchanfrage verändert. Eventuell werden Dokumente in anderer Reihenfolge angezeigt.
  • Treffer 10 von 39
Zurück zur Trefferliste

PowderCell : a mixture between crystal structure visualizer, simulation and refinement tool

  • 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 aThe 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.zeige mehrzeige weniger

Volltext Dateien herunterladen

  • Nolze_02.pdf
    eng
  • Nolze_Titel_Impressum_Inhalt.pdf
    eng

Metadaten exportieren

Weitere Dienste

Teilen auf Twitter Suche bei Google Scholar Anzahl der Zugriffe auf dieses Dokument
Metadaten
Autor*innen:Gert Nolze
Persönliche Herausgeber*innen:S. P. Sen Gupta, P. Chatterjee
Dokumenttyp:Beitrag zu einem Sammelband
Veröffentlichungsform:Verlagsliteratur
Sprache:Englisch
Titel des übergeordneten Werkes (Englisch):Powder diffraction : proceedings of the II International School on Powder Diffraction
Jahr der Erstveröffentlichung:2002
Verlag:Allied Publishers
Verlagsort:Kolkata, India
Erste Seite:146
Letzte Seite:155
DDC-Klassifikation:Naturwissenschaften und Mathematik / Chemie / Analytische Chemie
Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten
Freie Schlagwörter:Crystal structure; Neutron diffraction; Simulation; XRD
ISBN:8177642626
ISBN:9788177642629
Verfügbarkeit des Dokuments:Datei im Netzwerk der BAM verfügbar ("Closed Access")
Datum der Freischaltung:01.11.2016
Referierte Publikation:Nein
Einverstanden
Diese Webseite verwendet technisch erforderliche Session-Cookies. Durch die weitere Nutzung der Webseite stimmen Sie diesem zu. Unsere Datenschutzerklärung finden Sie hier.