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--- mass_attenuation_coefficient_corresponding_to_xrf_results [2016/03/10 16:25] – alancoelho
+++ mass_attenuation_coefficient_corresponding_to_xrf_results [2022/11/03 15:08] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
+ --- //[[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.
+<code topas>
+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 */
+</code>