McXtrace: A Monte Carlo software package for simulating X-ray optics, beamlines and experiments

Erik Bergbäck Knudsen, Andrea Prodi, Jana Baltser, Maria Thomsen, Peter Kjær Willendrup, Manuel Sanchez Del Rio, Claudio Ferrero, Emmanuel Farhi, Martin Kristoffer Haldrup, Anette Vickery, Robert Feidenhans'l, Kell Mortensen, Martin Meedom Nielsen, Henning Friis Poulsen, Søren Schmidt, Kim Lefmann

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

This article presents the Monte Carlo simulation package McXtrace, intended for optimizing X-ray beam instrumentation and performing virtual X-ray experiments for data analysis. The system shares a structure and code base with the popular neutron simulation code McStas and is a good complement to the standard X-ray simulation software SHADOW. McXtrace is open source, licensed under the General Public License, and does not require the user to have access to any proprietary software for its operation. The structure of the software is described in detail, and various examples are given to showcase the versatility of the McXtrace procedure and outline a possible route to using Monte Carlo simulations in data analysis to gain new scientific insights. The studies performed span a range of X-ray experimental techniques: absorption tomography, powder diffraction, single-crystal diffraction and pump-and-probe experiments. Simulation studies are compared with experimental data and theoretical calculations. Furthermore, the simulation capabilities for computing coherent X-ray beam properties and a comparison with basic diffraction theory are presented. © 2013 International Union of Crystallography.
Original languageEnglish
JournalJournal of Applied Crystallography
Volume46
Issue number3
Pages (from-to)679-696
ISSN0021-8898
DOIs
Publication statusPublished - 2013

Keywords

  • Computer program listings
  • Computer software
  • Diffraction
  • Experiments
  • Monte Carlo methods
  • X ray optics
  • X rays
  • Open systems

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