k-factor
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— | k-factor [2022/11/03 15:08] (current) – external edit 127.0.0.1 | ||
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+ | ====== K-Factor Quantification ====== | ||
+ | Description: | ||
+ | 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). | ||
+ | |||
+ | See also [[Mass attenuation coefficient]]. | ||
+ | |||
+ | Contributed by: Martin Fisch | ||
+ | |||
+ | <code topas> | ||
+ | do_errors | ||
+ | |||
+ | ' | ||
+ | ' K Factor calculation from external standard starts here | ||
+ | ' OConnor & Raven, Powder Diffraction 3(1) (1988) 2-6 | ||
+ | ' | ||
+ | |||
+ | xdd " | ||
+ | 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, | ||
+ | |||
+ | start_X 20 | ||
+ | |||
+ | str ' | ||
+ | phase_name " | ||
+ | a a_Corundum | ||
+ | b = Get(a); | ||
+ | c c_Corundum | ||
+ | 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 | ||
+ | |||
+ | CS_L(CSL_Corundum, | ||
+ | Strain_L(StrainL_Corundum, | ||
+ | |||
+ | cell_volume Volume_Corundum | ||
+ | cell_mass Mass_Corundum | ||
+ | phase_MAC MAC_Corundum | ||
+ | weight_percent WP_Corundum 0 | ||
+ | |||
+ | prm !Crystallinity_Corundum 98 | ||
+ | |||
+ | prm Corundum_Lac = Get(mixture_MAC) Get(mixture_density_g_on_cm3);: | ||
+ | |||
+ | ' | ||
+ | prm !KFactor = Scale_Corundum * ( 1.660538921 * (Mass_Corundum/ | ||
+ | |||
+ | 'Macro for wt.-% from scale, MAC, cell volume and KFactor' | ||
+ | macro wt_percent_K_MAC(result) { prm = ( ( Get(scale) * ( 1.660538921 * (Get(cell_mass)/ | ||
+ | |||
+ | '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 | ||
+ | d_str Al occ Al+3 = 2; site O occ O-2 = 3; prm MAC_Al2O3 | ||
+ | d_str Fe occ Fe+3 = 2; site O occ O-2 = 3; prm MAC_Fe2O3 | ||
+ | d_str Ca occ Ca+2 = 1; site O occ O-2 = 1; prm MAC_CaO | ||
+ | d_str Mg occ Mg+2 = 1; site O occ O-2 = 1; prm MAC_MgO | ||
+ | d_str S occ S = 1; site O occ O-2 = 3; prm MAC_SO3 | ||
+ | d_str K occ K+1 = 2; site O occ O-2 = 1; prm MAC_K2O | ||
+ | d_str Na occ Na+1 = 2; site O occ O-2 = 1; prm MAC_Na2O | ||
+ | d_str Ti occ Ti+4 = 1; site O occ O-2 = 2; prm MAC_TiO2 | ||
+ | d_str Sr occ Sr+2 = 1; site O occ O-2 = 1; prm MAC_SrO | ||
+ | d_str P occ P = 2; site O occ O-2 = 5; prm MAC_P2O5 | ||
+ | d_str Mn occ Mn+3 = 2; site O occ O-2 = 3; prm MAC_Mn2O3 | ||
+ | d_str Cr occ Cr+3 = 2; site O occ O-2 = 3; prm MAC_Cr2O3 | ||
+ | d_str C occ C = 1; site B occ O-2 = 2; prm MAC_LOI_CO2 = Get(phase_MAC); | ||
+ | d_str H occ H = 2; site O occ O-2 = 1; prm MAC_LOI_H2O = Get(phase_MAC); | ||
+ | d_str La occ La+3 = 1; site B occ B = 6; prm MAC_LaB6 | ||
+ | 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); | ||
+ | |||
+ | ' | ||
+ | ' Part for phase quantification in sample using external standard starts here' | ||
+ | ' | ||
+ | |||
+ | xdd " | ||
+ | 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(@, | ||
+ | |||
+ | 'XRF wt.-% data of sample (change prm_with_error to prm for version 5)' | ||
+ | prm_with_error !SiO2 0_0 | ||
+ | prm_with_error !Al2O3 | ||
+ | prm_with_error !Fe2O3 | ||
+ | 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 | ||
+ | prm_with_error !Cr2O3 | ||
+ | prm_with_error !ZrSiO4 | ||
+ | prm_with_error !LaB6 0_0 | ||
+ | prm_with_error !LOI_CO2 | ||
+ | prm_with_error !LOI_H2O | ||
+ | |||
+ | '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;: | ||
+ | |||
+ | str | ||
+ | | ||
+ | a | ||
+ | b | ||
+ | | ||
+ | al | ||
+ | be | ||
+ | ga | ||
+ | | ||
+ | | ||
+ | | ||
+ | ... | ||
+ | ... | ||
+ | ... | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | |||
+ | |||
+ | for xdds { ' | ||
+ | lam ymin_on_ymax 0.0001 | ||
+ | Lam_recs | ||
+ | { 0.0159 | ||
+ | 0.5691 | ||
+ | 0.0762 | ||
+ | 0.2517 | ||
+ | 0.0871 | ||
+ | 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 } | ||
+ | </ |