Differences

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

Link to this comparison view

d [2009/08/27 12:13]
clare
d [2020/07/16 11:29]
Line 1: Line 1:
-====== d ====== 
  
-**[//​default_I_attributes//​ E]** 
- 
-Changes the attributes of the //I// parameter, for example, 
- 
-xo_Is 
- 
-   default_I_attributes 0 min 0.001 val_on_continue 1 
- 
-Useful when randomising lattice parameters during Le Bail refinements with //​continue_after_convergence//​. 
- 
-**[//​degree_of_crystallinity//​ #]** 
- 
-**[//​crystalline_area//​  #]** 
- 
-**[//​amorphous_area//​  #]** 
- 
-//​degree_of_crystallinity//​ reports on the degree of crystallinity which is calculated as follows: 
- 
-degree_of_crystallinity = 100 
- 
-Get(crystalline_area)%%/​(%%Get(crystalline_area)+Get(amorphous_area));​ 
- 
-//​crystalline_area//​ and //​amorphous_area//​ corresponds to the sum of the numerical areas under the crystallines phases and amorphous phases respectively. Phases that have //​amorphous_phase//​ defined are treated as amorphous phases in the calculation. 
- 
-**[//​d_Is//​]... ** 
- 
-**[//d// E  //I// E]...** 
- 
-Defines a phase type that uses d-spacing values for generating peak positions. //d// corresponds to the peak position in d-space in Å and //I// is the intensity parameter before applying any //​scale_pks//​ equations. 
- 
-**[//​do_errors//​]** 
- 
-Errors for refined parameters (ESD'​s) and a correlation matrix are calculated at the end of refinement. The correlation matrix if defined using //​C_matrix_normalized//​ is updated, if not defined then //​C_matrix_normalized//​ is automatically defined and appeneded to the OUT file. 
- 
-**[//​d_spacing_to_energy_in_eV_for_f1_f11//​ !E]** 
- 
-Can be a function of the reserved parameter D_spacing. Changes f<​sup>'</​sup>​ and f<​sup>"</​sup>​ (see section 7.1) to correspond to energies as given by //​d_spacing_to_energy_in_eV_for_f1_f11//​. Used for refining on energy dispersive data, for example, 
- 
-' E(eV) = 10^5 / (8.065541 Lambda(A)) 
- 
-prm !detector_angle_in_radians = 7.77 Deg_on_2; 
- 
-prm wavelength = 2 D_spacing Sin(detector_angle_in_radians);​ 
- 
-prm energy_in_eV = 10^5 /  (8.065541 wavelength);​ 
- 
-pk_xo = 10^-3 energy_in_eV + zero; 
- 
-d_spacing_to_energy_in_eV_for_f1_f11 = energy_in_eV;​ 
- 
-See example ED_SI_STR.INP. 

Personal Tools