Peak Profile: Lorentzian, Gaussian, Pseudo-Voigt (variable eta), Delta Neutron Flight Path: total distance, in metres, for time-of-flight simulation. Wavelength (angle-dispersive diffraction)ĭetector 2θ Angle for energy-dispersive and time-of-flight simulations. Intensity as a function of time-of-flight, d-spacing, 1/d or Q-space (2π/d). Time-of-Flight Neutron Diffraction (neutron spallation source). Intensity as a function of energy, d-spacing, 1/d or Q-space (2π/d). Intensity as a function of 2θ, d-spacing, 1/d or Q-space (2π/d).Įnergy-Dispersive X-ray Diffraction, (synchrotron source). Intensity as a function of 2θ, d-spacing, 1/d or Q-space (2π/d).Ĭonstant-Wavelength Electron Diffraction (e.g., powder rings in a transmission electron microscope). Intensity as a function of 2θ, d-spacing, 1/d or Q-space (2π/d).Ĭonstant-Wavelength Neutron Diffraction (e.g., reactor source). Site occupancy values and any atomic displacement parameters ('thermal ellipsoids') are also used in this calculation.Ĭonstant-wavelength X-ray Diffraction (traditional laboratory source). CrystalDiffract supports drag-and-drop loading of data files, which can correspond to saved diffraction experiments, crystal structure files, or text files containing real diffraction data.ĬIF - including multi-structure files (each structure generates a separate diffraction pattern, within the same window).ĬMTX (CrystalMaker text file: an easy, human-readable format: much safer than CIF!)ĬMDF (CrystalMaker binary crystal file, generated by versions 7 or later for Mac, or version 1 or later for Windows.)ĭirect Simulation Link via CrystalMaker's Transform > Powder Diffraction submenu, including 'Live Powder Diffraction' mode.ĬrystalDiffract lets you simulate diffraction patterns from powdered samples, using a choice of X-rays or Neutrons Intensities are calculated using published atomic scattering factors / neutron scattering lengths, which can be viewed and edited in the program's Scattering Factors window.

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