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--- //[[alan.coelho@bigpond.com|Alan Coelho]] 2016/03/10 15:26//
Version 5 upwards; Mass attenuation coefficient corresponding to XRF results.
test_txamples\XRF-MAC.INP
The two lines below marked Line 1 and Line 3 outputs the same phase_MAC. One is calculated from the str and the other from the dummy_str; the latter uses the elemental results from the first str but which could be from an XRF analysis. The two macros AW_Ce and AW_O are atomic weights for Ce and O respectively; these values come from the file isotopes.txt. This example could easily be extended to many elements. The denominator in Line 2 should probably correspond to the element with the highest weight percent.
macro AW_Ce { 140.116 } /* Atomic weight from ISOTOPES.TXT */
macro AW_O { 15.9994 } /* Atomic weight from ISOTOPES.TXT */
macro e_Ce { 81.408 } /* elemental wt% from XRF */
macro e_O { 18.592 } /* elemental wt% from XRF */
r_wp 0
XDD(ceo2)
CuKa5(0.0001)
Radius(173)
LP_Factor(17)
Full_Axial_Model(12, 20, 12, 5.1, @ 7)
Divergence(1)
Slit_Width(.1)
bkg @ 0 0 0 0 0
One_on_X(@, 1000)
Zero_Error(@, 0)
elemental_composition
{
Rietveld
CE 81.408
O 18.592
}
str
space_group F_M_3_M
phase_name CeO2
scale @ 0.0014503208
Cubic(@ 5.41)
site Ce1 occ Ce+4 1 beq @ 0.2028
site O1 x 0.25 y 0.25 z 0.25 occ O-2 1 beq @ 0.5959
CS_L(@, 300)
Strain_L(@, 0.1)
MVW(0, 0, 0)
Phase_LAC_1_on_cm(0)
/* Mass attenuation coefficient calculated by Rietveld refinement */
prm = Get(phase_MAC); : 301.01797 /* Line 1 */
dummy_str space_group P1 scale 0 a 1 b 1 c 1
site Ce occ Ce+4 = 1;
site O occ O-2 = (e_O / e_Ce) AW_Ce / AW_O; /* Line 2 */
/* Mass attenuation coefficient corresponding to XRF results */
prm = Get(phase_MAC); : 301.01797 /* Line 3 */