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Figure 8
Biso values from WPPM of powder patterns generated by the DSE using MD atomic coordinates for grain number 5 after removal of an increasing number of surface layers (from zero to three layers). (a) The results are shown for TA patterns (left axis) and AP patterns (right axis), with quite similar trends. The dashed line shows the reference value of Biso for bulk iron (Butt et al., 1988BB7). (b) DSE simulated patterns for grain number 5 and after progressive shell removal.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 50| Part 2| April 2017| Pages 508-518
https://doi.org/10.1107/S160057671700022X
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