HKL Shifts Parameters Refinement Dialog
HKL-dependent shift parameters [SHF1, SHF2, SHF3]
These parameters are defined by the user through the subroutines SHIFHKL, where a particular model for displacement of Bragg reflections is built for each model.
Shift Axis vector [Sh1, Sh2, Sh3]
Is the vector defining the “shift axis”. Should be the same for all patterns. The position of the reflection is displaced according to the expressions:
(ISHIF=1)
(ISHIF=-1)
where is the angle between the reciprocal vector
and the direct vector
.
Rules for shifts on Bragg positions
Defining rules (max. 10) to be satisfied by reflections undergoing shifts with respect to the theoretical Bragg position, due to some kind of defects: stacking and twin faults.
Are set of integers that should be the same for all patterns. If the Miller indices of the reflection satisfy the relation:
The position of the reflection is displaced according to the expressions:
2Theta:
T.O.F.:
Energy:
General shift formulation
In the case
that Generalized shift ( ,
with N=2,4), then the position of the reflection is displaced according to the
expressions:
2Theta:
T.O.F.:
Energy:
The
expression used for calculating the scalar for reflection
is given by:
according with the Laue class selected.
Laue class: -1
D2_200, D2_020, D2_002, D2_011, D2_101, D2_110
D4_400, D4_040, D4_004, D4_220, D4_202
D4_022, D4_211, D4_121, D4_112, D4_301
D4_301, D4_130, D4_103, D4_013, D4_031
Laue class: 1 2/m 1
D2_200, D2_020, D2_002, D2_101
D4_400, D4_040, D4_004, D4_220, D4_202
D4_022, D4_121, D4_301, D4_103
Laue class: 1 1 2/m
D2_200, D2_020, D2_002, D2_110
D4_400, D4_040, D4_004, D4_220, D4_202
D4_022, D4_112, D4_310, D4_130
Laue class: mmm
D2_200, D2_020, D2_002
D4_400, D4_040, D4_004, D4_220, D4_202, D4_022
Laue classes: 4/m, 4/mmm
D2_200, D2_002
D4_400, D4_004, D4_220, D4_202
Laue classes: -3 R, -3m R
D2_200, D2_002
D4_400, D4_004, D4_112, D4_211
Laue classes: -3 H, -3m1, -31m, 6/m, 6/mmm
D2_200, D2_002
D4_400, D4_004, D4_112
Laue classes: m3, m3m
D2_200
D4_400, D4_220