view article
Figure 6
XRPD patterns generated by the Debye scattering equation using atomic coordinates of MD simulations (red circles) with the corresponding WPPM result (blue lines) and their difference (residual, blue lines below each plot) for (a) the geometric (ideal perfect crystal) model of grain number 5, with details in the inset, (b) the same grain after energy minimization and MD trajectory, (c) the same grain as in part (b) but with an edge dislocation across it, and (d) the same as part (c) with a vacancy concentration cv = 10−3.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 50| Part 2| April 2017| Pages 508-518
https://doi.org/10.1107/S160057671700022X
Follow J. Appl. Cryst.
Sign up for e-alerts
E-alerts
Follow J. Appl. Cryst. on Twitter
Twitter
Follow us on facebook
Facebook
Sign up for RSS feeds
RSS