[ Identification | Description | Input parameters | Links ]

The PowderN Component

General powder sample (N lines, single scattering, incoherent scattering)



General powder sample with
many scattering vectors
possibility for intrinsic line broadening
incoherent elastic background ratio is specified by user
No multiple scattering. No secondary extinction.

Based on Powder1/Powder2/Single_crystal.
Geometry is a powder filled cylinder, sphere, box or any shape from an OFF file.
Incoherent scattering is only provided here to account for a background.
The efficient is highly improved when restricting the vertical scattering
range on the Debye-Scherrer cone (with 'd_phi' and 'focus_flip').
The unit cell volume Vc may also be computed when giving the density,
the atomic/molecular weight and the number of atoms per unit cell.
A simple strain handling is available by mean of either a global Strain parameter,
or a column with a strain value per Bragg reflection. The strain values are
specified in ppm (1e-6).
The Single_crystal component can also handle a powder mode, as well as an
approximated texture.

Sample shape:
Sample shape may be a cylinder, a sphere, a box or any other shape.
box/plate:       xwidth x yheight x zdepth (thickness=0)
hollow box/plate:xwidth x yheight x zdepth and thickness>0
cylinder:        radius x yheight (thickness=0)
hollow cylinder: radius x yheight and thickness>0
sphere:          radius (yheight=0 thickness=0)
hollow sphere:   radius and thickness>0 (yheight=0)
any shape:       geometry=OFF_file

The complex geometry option handles any closed non-convex polyhedra.
It computes the intersection points of the neutron ray with the object
transparently, so that it can be used like a regular sample object.
It supports the PLY, 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
powercrust coordinates.xyz
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.

If you use this component and produce valuable scientific results, please
cite authors with references bellow (in Links).

Example: PowderN(reflections = "c60.lau", d_phi = 15 , radius = 0.01,
yheight = 0.05, Vc = 1076.89, sigma_abs = 0, delta_d_d=0, DW=1))

Powder definition file format
Powder structure is specified with an ascii data file 'reflections'.
The powder data are free-text column based files.
The reflection list should be ordered by decreasing d-spacing values.
... d ... F2
Lines begining by '#' are read as comments (ignored) but they may contain
the following keywords (in the header):
These values are not read if entered as component parameters (Vc=...)

The signification of the columns in the numerical block may be
set using the 'format' parameter, by defining signification of the
columns as a vector of indexes in the order

Signification of the symbols is given below. Indices start at 1.
Indices with zero means that the column are not present, so that:
Crystallographica={ 4,5,7,0,0,0,0,0,0 }
Fullprof         ={ 4,0,8,0,0,5,0,0,0 }
Lazy             ={17,6,0,0,0,0,0,13,0}

At last, the format may be overridden by direct definition of the
column indexes in the file itself by using the following keywords
in the header (e.g. '#column_j 4'):

Last, CIF, FullProf and ShelX files can be read, and converted to F2(hkl) lists
if 'cif2hkl' is installed. The CIF2HKL env variable can be used to point to a
proper executable, else the McCode, then the system installed versions are used.


PowderN assumes 'concentric' shape, i.e. can contain other components inside its
optional inner hollow. Example, Sample in Al cryostat:

COMPONENT Cryo = PowderN(reflections="Al.laz", radius = 0.01, thickness = 0.001,
concentric = 1, p_interact=0.1)
AT (0,0,0) RELATIVE Somewhere

COMPONENT Sample = some_other_component(with geometry FULLY enclosed in the hollow)
AT (0,0,0) RELATIVE Somewhere

COMPONENT Cryo2 = COPY(Cryo)(concentric = 0)
AT (0,0,0) RELATIVE Somewhere

(The second instance of the cryostat component can also be written out completely
using PowderN(...). In both cases, this second instance needs concentric = 0.)
The concentric arrangment can not be used with OFF geometry specification.

This sample component can advantageously benefit from the SPLIT feature, e.g.
SPLIT COMPONENT pow = PowderN(...)

Input parameters

Parameters in boldface are required; the others are optional.
reflectionsstringInput file for reflections (LAZ LAU CIF, FullProf, ShelX). Use only incoherent scattering if NULL or """NULL"
geometrystrName of an Object File Format (OFF) or PLY file for complex geometry. The OFF/PLY file may be generated from XYZ coordinates using qhull/powercrust."NULL"
formatno quotesName of the format, or list of column indexes (see Description).{0, 0, 0, 0, 0, 0, 0, 0, 0}
radiusmOuter radius of sample in (x,z) plane0
yheightmHeight of sample y direction0
xwidthmHoriz. dimension of sample, as a width0
zdepthmDepth of box sample0
thicknessThickness of hollow sample. Negative value extends the hollow volume outside of the box/cylinder.0
pack1Packing factor.1
VcAA^3Volume of unit cell=nb atoms per cell/density of atoms.0
sigma_absbarnsAbsorption cross section per unit cell at 2200 m/s. Use a negative value to unactivate it.0
sigma_incbarnsIncoherent cross section per unit cell. Use a negative value to unactivate it.0
delta_d_d0/1Global relative delta_d_d/d broadening when the 'w' column is not available. Use 0 if ideal.0
p_inc1Fraction of incoherently scattered neutron rays.0.1
p_transmit1Fraction of transmitted (only attenuated) neutron rays.0.1
DW1Global Debye-Waller factor when the 'DW' column is not available. Use 1 if included in F20
nb_atoms1Number of sub-unit per unit cell, that is ratio of sigma for chemical formula to sigma per unit cell1
d_omegadegHorizontal focus range (only for incoherent scattering), 0 for no focusing.0
d_phidegAngle corresponding to the vertical angular range to focus to, e.g. detector height. 0 for no focusing.0
tth_sign1Sign of the scattering angle. If 0, the sign is chosen randomly.0
p_interact1Fraction of events interacting coherently with sample.0.8
concentric1Indicate that this component has a hollow geometry and may contain other components. It should then be duplicated after the inside part (only for box, cylinder, sphere).0
densityg/cm^3Density of material. rho=density/weight/1e24*N_A.0
weightg/molAtomic/molecular weight of material.0
barns1Flag to indicate if |F|^2 from 'reflections' is in barns or fm^2 (barns=1 for laz, barns=0 for lau type files).1
StrainppmGlobal relative delta_d_d/d shift when the 'Strain' column is not available. Use 0 if ideal.0
focus_flip1Controls the sense of d_phi. If 0 d_phi is measured against the xz-plane. If !=0 d_phi is measured against zy-plane.0


[ Identification | Description | Input parameters | Links ]

Generated on 2023-09-19 20:01:36