LaB6 Rietveld Fits with Topas

.imp TOPAS input file for 11-BM reference LaB6 data

Note: this is only one example of a TOPAS profile fit using the Simple_Axial_Model; your data may be best fit by an alternative profile. For details consult the .inp file and other TOPAS resources, this example kindly provided by Dr. Saul Lapidus at Argonne National Laboratory

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r_exp 4.301 r_exp_dash 4.559 r_wp 7.038 r_wp_dash 7.459 r_p 5.818 r_p_dash 6.604 weighted_Durbin_Watson 0.587 gof 1.636 iters 2000 continue_after_convergence 'do_errors xdd "LaB6_660a_SRM_11bm_3706_2thcorrected.xye" r_exp 4.301 r_exp_dash 4.559 r_wp 7.038 r_wp_dash 7.459 r_p 5.818 r_p_dash 6.604 weighted_Durbin_Watson 0.587 gof 1.636 bkg @ 35.7029728` 79.417906` -63.0224972` 18.3447759` -4.82891559` -0.156282465` -0.576188286` -0.534739089` One_on_X(@ , 1495.31176`) Zero_Error(@, 0.00146`) LP_Factor( 90)

start_X 5 'finish_X 57 prm absorb 350.51768` AB(, absorb) Rp 50000 Rs 1000

lam ymin_on_ymax 0.0005 la 1 lo 0.413850 x_calculation_step 0.0001




Simple_Axial_Model( , 2)

'DLT3-25 Fit str phase_name "LaB6" space_group "Pm-3m"

' Strain_L(@, 0.00301`) CS_L(@, 930.05707`) Strain_G(@, 0.01811`) CS_G(@, 651.64835`)

scale @ 0.000585284223` cell_volume 71.83174`

prm cell_a 4.15692` Cubic(=cell_a;)

site La1 x 0 y 0 z 0 occ La 1 beq @ 0.3984` site B1 x @ 0.19776` y 0.5 z 0.5 occ B 1 beq @ 0.2829`

Out_CIF_STR("LaB6_TOPAS.cif")