[ Identification | Description | Input parameters | Output parameters | Links ]
Single_crystal Component
Single crystal with mosaic. Delta-D/D option for finite-size effects.
Rectangular geometry. Multiple scattering and secondary extinction included.
The mosaic may EITHER be specified isotropic by setting the mosaic input
parameter, OR anisotropic by setting the mosaic_a, mosaic_b, and mosaic_c
parameters.
Sample shape:
Sample shape may be a cylinder, a sphere, a box or any other shape
box/plate: xwidth x yheight x zdepth
cylinder: radius x yheight
sphere: radius (yheight=0)
any shape: geometry=OFF file
The complex geometry option handles any closed non-convex polyhedra.
It computes the intersection points of the x-ray with the object
transparently, so that it can be used like a regular sample object.
It supports the OFF and NOFF file format but not COFF (colored faces).
Such files may be generated from XYZ data using:
qhull < coordinates.xyz Qx Qv Tv o > geomview.off
and viewed with geomview or java -jar jroff.jar (see below).
The default size of the object depends of the OFF file data, but its
bounding box may be resized using xwidth,yheight and zdepth.
Crystal definition file format
Crystal structure is specified with an ascii data file. Each line contains
4 or more numbers, separated by white spaces:
h k l ... F2
The first three numbers are the (h,k,l) indices of the reciprocal lattice
point, and the 7-th number is the value of the structure factor |F|**2, in
barns. The rest of the numbers are not used; the file is in the format
output by the Crystallographica program.
Lines begining by '#' are read as comments (ignored). Most sample parameters
may be defined from the data file header, following the same mechanism as
PowderN.
Current data file header keywords include, for data format specification:
#column_h
#column_k
#column_l
#column_F2
#column_F
and for material specification:
#sigma_abs
#sigma_inc
#Delta_d/d
#lattice_a
#lattice_b
#lattice_c
#lattice_aa
#lattice_bb
#lattice_cc
See the Component Manual for more defails.
Example: Single_crystal(xwidth=0.01, yheight=0.01, zdepth=0.01,
delta_d_d=1e-4, mosaic = 5,
ax = 3.8186, ay = 0, az = 0,
bx = 0, by = 3.8843, bz = 0,
cx = 0, cy = 0, cz = 11.6777,
reflections="YBaCuO.lau")
Vanadium incoherent elastic scattering with multiple scattering
Single_crystal(xwidth=0.01, yheight=0.01, zdepth=0.01,
reflections="", sigma_abs=5.08, sigma_inc=4.935,
ax=3.0282, by=3.0282, cz=3.0282/2)
Also, always use a non-zero value of delta_d_d.
%VALIDATION:
This component is undergoing validation.
| Name | Unit | Description | Default |
|---|---|---|---|
| mosaic_AB | arc_minutes, arc_minutes,1, 1, 1, 1, 1, 1 | In Plane mosaic rotation and plane vectors (anisotropic), mosaic_A, mosaic_B, A_h,A_k,A_l, B_h,B_k,B_l. Puts the crystal in the in-plane mosaic state. Vectors A and B define plane in which the crystal roation is defined, and mosaic_A, mosaic_B, denotes the resp. mosaicities (gaussian RMS) with respect to the the two reflections chosen by A and B (Miller indices). | {0 |
| 0 | |||
| 0 | |||
| 0 | |||
| 0 | |||
| 0 | |||
| 0 | |||
| reflections | string | File name containing structure factors of reflections. Use empty ("") or NULL for incoherent scattering only | 0 |
| geometry | str | Name of an Object File Format (OFF) file for complex geometry. The OFF file may be generated from XYZ coordinates using qhull/powercrust | 0 |
| xwidth | m | Width of crystal | 0 |
| yheight | m | Height of crystal | 0 |
| zdepth | m | Depth of crystal (no extinction simulated) | 0 |
| radius | m | Outer radius of sample in (x,z) plane | 0 |
| delta_d_d | 1 | Lattice spacing variance, gaussian RMS | 1e-4 |
| mosaic | arc minutes | Crystal mosaic (isotropic), gaussian RMS. Puts the crystal in the isotropic mosaic model state, thus disregarding other mosaicity parameters. | -1 |
| mosaic_a | arc minutes | Horizontal (rotation around lattice vector a) mosaic (anisotropic), gaussian RMS. Put the crystal in the anisotropic crystal vector state. I.e. model mosaicity through rotation around the crystal lattice vectors. Has precedence over in-plane mosaic model. | -1 |
| mosaic_b | arc minutes | Vertical (rotation around lattice vector b) mosaic (anisotropic), gaussian RMS. | -1 |
| mosaic_c | arc minutes | Out-of-plane (Rotation around lattice vector c) mosaic (anisotropic), gaussian RMS | -1 |
| recip_cell | 1 | Choice of direct/reciprocal (0/1) unit cell definition | 0 |
| barns | 1 | Flag to indicate if |F|^2 from 'reflections' is in barns or fm^2. barns=1 for laz, barns=0 for lau type files | 0 |
| ax | - | 0 | |
| ay | AA or AA^-1 | Coordinates of first (direct/recip) unit cell vector | 0 |
| az | - | 0 | |
| bx | - | 0 | |
| by | AA or AA^-1 | Coordinates of second (direct/recip) unit cell vector | 0 |
| bz | - | 0 | |
| cx | - | 0 | |
| cy | AA or AA^-1 | Coordinates of third (direct/recip) unit cell vector | 0 |
| cz | - | 0 | |
| p_transmit | 1 | Monte Carlo probability for x-rays to be transmitted without any scattering. Used to improve statistics from weak reflections | -1 |
| sigma_abs | barns | absorption cross-section per unit cell at 2200 m/s | 0 |
| sigma_inc | barns | incoherent scattering cross-section per unit cell | 0 |
| aa | deg | . | 0 |
| bb | deg | unit cell angles alpha, beta and gamma. Then uses norms of vectors a,b and c as lattice parameters | 0 |
| cc | deg | . | 0 |
| order | 1 | limit multiple scattering up to given order (0: all, 1: first, 2: second, ...) | 0 |
| Name | Unit | Description | Default |
|---|---|---|---|
| hkl_info | structure | Internal | |
| offdata |
Single_crystal.comp.
[ Identification | Description | Input parameters | Output parameters | Links ]
Generated automatically by McDoc, Peter Willendrup <peter.willendrup@risoe.dk> / Fri Sep 2 21:40:01 2011