Reflex
Reflex simulates X-ray, neutron, and electron powder diffraction patterns based on models of crystalline materials. Reflex aids determination of crystal structure, assists the interpretation of diffraction data, and is applied to validate the results of experiment and computation.
Features
Simulates powder diffraction patterns.
Supports simulation in real-time during structure manipulation.
User defined radiation - wavelength and polarization.
Accounts for isotropic and anisotropic temperature factors.
Accounts for the effects of preferred orientation.
Simulates both sample and instrument broadening effects.
Provides a range of peak profiles - Gaussian, Lorentz, Mod. Lorentz #1, Mod. Lorentz #2, Pseudo-Voigt, Pearson VII, Thompson-Cox-Hastings, David-Voigt, Tomandl pseudo-Voigt.
Experimental data formats supported include Bruker, Stoe, Scintag, Rigaku (Jade), Philips, JCAMP, Galactic SPC, GSAS raw, ILL.
Manual or automatic peak identification.
Choice of peak search methods - simple or Savitsky Golay.
Full interactivity with powder pattern and data in table format.
Choice of crystal classes to search.
Returns unit cell parameters, figure of merit.
Enables construction of unit cell from any successful solution.
Choice of Rietveld [1, 2] and modified Pawley [3, 4] refinement methods.
Refinement of range of variables - cell parameters, atomic coordinates and occupancies, temperature factors, scale factors, peak profile parameters, crystallite size and strain broadening, preferred orientation, background, zero-point shift, intensities.
References:
At: http://www.accelrys.com/mstudio/reflex.html
V. Milman, B. Winkler, J. A. White, C. J. Pickard, M. C. Payne, E. V. Akhmatskaya, and R. H. Nobes, Int. J. Quant. Chem. 77, 895 (2000).
M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
T. A. Halgren and W. N. Lipscomb, Chem. Phys. Lett. 49, 225 (1977).
S. Bell and J. S. Crighton, J. Chem. Phys. 80, 2464 (1984).
S. Fischer and M. Karplus, Chem. Phys. Lett. 194, 252 (1992).
N. Govind, G. Fitzgerald, and R.D. King-Smith, to be published.
