Differences

This shows you the differences between two versions of the page.

Link to this comparison view

k-factor [2016/07/05 11:00]
martin_fisch
k-factor [2020/07/16 11:29]
Line 1: Line 1:
-====== K-Factor Quantification ====== 
-Description:​ Input file example for simultaneous refinement of the external standard and sample data file.  
  
-Comment: Errors are propagated correctly, MAC's are calculated energy independent and even XRF esd's are propagated to the final result (requires Topas 6). 
- 
-Contributed by: Martin Fisch 
- 
-<code topas> 
-do_errors 
- 
-'​-------------------------------------------------------- 
-' K Factor calculation from external standard starts here 
-' O'​Connor & Raven, Powder Diffraction 3(1) (1988) 2-6 
-'​-------------------------------------------------------- 
- 
-xdd "​External_Standard_Corundum.xy"​ 'XRD Pattern of external standard 
-rebin_with_dx_of 0.02 
- 
-r_wp  0 r_exp  0 r_p  0 gof  0 
- 
-bkg @  0 0 0 0 0 0 
-Specimen_Displacement(SD_Corundum,​ 0) 
- 
-start_X 20 
- 
-str '​Többens,​ D.M. et al., Mat. Sci. Forum 378 (2001) 288-293 
-phase_name "​Corundum"​ 
-a a_Corundum ​ 4.76 min 4.74 max 4.78  
-b = Get(a); 
-c c_Corundum ​ 12.99 min 12.9 max 13.1 
-ga 120 
-space_group 167 
-site Al1 x =0;    y =0; z 0.3522 occ AL+3 1 beq 0.30 
-site O1  x 0.6937 y =0; z =1/4;  occ O-2  1 beq 0.33 
- 
-scale Scale_Corundum ​ 0.00001 
- 
-CS_L(CSL_Corundum,​ 400 min 50 max 5000) 
-Strain_L(StrainL_Corundum,​ 0.01 min 0.001 max 1) 
- 
-cell_volume Volume_Corundum ​ 0 
-cell_mass Mass_Corundum ​ 0 
-phase_MAC MAC_Corundum ​ 0 
-weight_percent WP_Corundum 0 
- 
-prm !Crystallinity_Corundum 98 
- 
-prm Corundum_Lac = Get(mixture_MAC) Get(mixture_density_g_on_cm3);:​ 0 
- 
-'​Calculation of K-Factor from external standard 
-prm !KFactor = Scale_Corundum * ( 1.660538921 * (Mass_Corundum/​Volume_Corundum) ) * Volume_Corundum^2 * MAC_Corundum ​ / (Crystallinity_Corundum) ;: 0 
- 
-'Macro for wt.-% from scale, MAC, cell volume and KFactor 
-macro wt_percent_K_MAC(result) { prm = ( ( Get(scale) * ( 1.660538921 * (Get(cell_mass)/​Get(cell_volume)) ) * (Get(cell_volume))^2) * MAC_Sample ) / KFactor ;: result } 
- 
-'Dummy phases are used for energy dependent oxide MAC calculation 
-macro d_str { dummy_str space_group P1 scale 0 a 1 b 1 c 1 site } 
-d_str Si occ Si+4 = 1; site O  occ O-2  = 2; prm MAC_SiO2 ​   = Get(phase_MAC);​ :  35.81264 
-d_str Al occ Al+3 = 2; site O  occ O-2  = 3; prm MAC_Al2O3 ​  = Get(phase_MAC);​ :  31.59020 
-d_str Fe occ Fe+3 = 2; site O  occ O-2  = 3; prm MAC_Fe2O3 ​  = Get(phase_MAC);​ :  214.26272 
-d_str Ca occ Ca+2 = 1; site O  occ O-2  = 1; prm MAC_CaO ​    = Get(phase_MAC);​ :  124.46608 
-d_str Mg occ Mg+2 = 1; site O  occ O-2  = 1; prm MAC_MgO ​    = Get(phase_MAC);​ :  28.61699 
-d_str S  occ S    = 1; site O  occ O-2  = 3; prm MAC_SO3 ​    = Get(phase_MAC);​ :  44.15801 
-d_str K  occ K+1  = 2; site O  occ O-2  = 1; prm MAC_K2O ​    = Get(phase_MAC);​ :  122.06126 
-d_str Na occ Na+1 = 2; site O  occ O-2  = 1; prm MAC_Na2O ​   = Get(phase_MAC);​ :  24.93736 
-d_str Ti occ Ti+4 = 1; site O  occ O-2  = 2; prm MAC_TiO2 ​   = Get(phase_MAC);​ :  124.23941 
-d_str Sr occ Sr+2 = 1; site O  occ O-2  = 1; prm MAC_SrO ​    = Get(phase_MAC);​ :  97.04589 
-d_str P  occ P    = 2; site O  occ O-2  = 5; prm MAC_P2O5 ​   = Get(phase_MAC);​ :  39.33911 
-d_str Mn occ Mn+3 = 2; site O  occ O-2  = 3; prm MAC_Mn2O3 ​  = Get(phase_MAC);​ :  191.01235 
-d_str Cr occ Cr+3 = 2; site O  occ O-2  = 3; prm MAC_Cr2O3 ​  = Get(phase_MAC);​ :  172.14416 
-d_str C  occ C    = 1; site B  occ O-2  = 2; prm MAC_LOI_CO2 = Get(phase_MAC);​ :  9.57292 
-d_str H  occ H    = 2; site O  occ O-2  = 1; prm MAC_LOI_H2O = Get(phase_MAC);​ :  10.23680 
-d_str La occ La+3 = 1; site B  occ B    = 6; prm MAC_LaB6 ​   = Get(phase_MAC);​ :  237.33852 
-d_str Zr occ Zr+4 = 1; site Si occ Si+4 = 1; site O occ O-2  = 4; prm MAC_ZrSiO4 = Get(phase_MAC);​ :  83.19554 
- 
-'​----------------------------------------------------------------------------- 
-' Part for phase quantification in sample using external standard starts here 
-'​----------------------------------------------------------------------------- 
- 
-xdd "​Sample_Pattern.xy"​ 'XRD Pattern of sample 
-rebin_with_dx_of 0.02 
- 
-r_wp  0 r_exp  0 r_p  0 gof  0 
- 
-bkg @ 0 0 0 0 0 0 
-Specimen_Displacement(@,​ 0) 
- 
-'XRF wt.-% data of sample (change prm_with_error to prm for version 5) 
-prm_with_error !SiO2     0_0 
-prm_with_error !Al2O3 ​   0_0 
-prm_with_error !Fe2O3 ​   0_0 
-prm_with_error !CaO      0_0 
-prm_with_error !MgO      0_0 
-prm_with_error !SO3      0_0 
-prm_with_error !K2O      0_0 
-prm_with_error !Na2O     0_0 
-prm_with_error !TiO2     0_0 
-prm_with_error !SrO      0_0 
-prm_with_error !P2O5     0_0 
-prm_with_error !Mn2O3 ​   0_0 
-prm_with_error !Cr2O3 ​   0_0 
-prm_with_error !ZrSiO4 ​  0_0 
-prm_with_error !LaB6     0_0 
-prm_with_error !LOI_CO2 ​ 0_0 'Loss on ignition 
-prm_with_error !LOI_H2O ​ 0_0 'Loss on ignition 
- 
-'MAC calculation from XRF data 
-prm !MAC_Sample =  
-SiO2*0.01*MAC_SiO2 + Al2O3*0.01*MAC_Al2O3 +  
-Fe2O3*0.01*MAC_Fe2O3 + CaO*0.01*MAC_CaO +  
-MgO*0.01*MAC_MgO + SO3*0.01*MAC_SO3 + K2O*0.01*MAC_K2O +  
-Na2O*0.01*MAC_Na2O + TiO2*0.01*MAC_TiO2 + SrO*0.01*MAC_SrO +  
-P2O5*0.01*MAC_P2O5 + Mn2O3*0.01*MAC_Mn2O3 + Cr2O3*0.01*MAC_Cr2O3 +  
-ZrSiO4*0.01*MAC_ZrSiO4 + LaB6*0.01*MAC_LaB6 + LOI_CO2*0.01*MAC_LOI_CO2 +  
-LOI_H2O*0.01*MAC_LOI_H2O;:​ 0 
- 
-  str 
- ​ phase_name "Phase in sample"​ 
-  a 
-  b 
- ​ c  ​ 
-  al 
-  be 
-  ga 
- ​ volume 
- ​ space_group 
- ​ site 
-  ... 
-  ... 
-  ... 
- ​ weight_percent 
- ​ CS_L 
- ​ Strain_L 
- ​ scale 
- ​ wt_percent_K_MAC( 0) 'This macro reports phase amounts using the K-factor method 
- 
-   
-for xdds { '​Instrument description for both XDD's 
- lam ymin_on_ymax 0.0001 
- Lam_recs 
- { 0.0159 ​ 1.534753 ​ 3.6854 
-   0.5691 ​ 1.540596 ​ 0.4370 
-   0.0762 ​ 1.541058 ​ 0.6000 
-   0.2517 ​ 1.544410 ​ 0.5200 
-   0.0871 ​ 1.544721 ​ 0.6200 } 
- LP_Factor(0) 
- Rp 240 
- Rs 240 
- Slit_Width(0.07) 
- Divergence (0.25) 
- axial_conv 
-   filament_length 12 
-   sample_length 10 
-   receiving_slit_length 15 
-   primary_soller_angle 2.55 
-   secondary_soller_angle 2.55 } 
-</​code>​ 

Personal Tools