Whole powder pattern modelling macros for TOPAS

Scardi, P.; Azanza Ricardo, C.L.; Perez-Demydenko, C.; Coelho, A.A.

doi:10.1107/S160057671801289X

Whole powder pattern modelling macros for TOPAS

P. Scardi, C. L. Azanza Ricardo, C. Perez-Demydenko and A. A. Coelho

Macros implementing the main concepts of the whole powder pattern modelling approach have been written for TOPAS. Size and strain broadening components of the diffraction line profiles can be convolved with the instrumental profile already available among the standard commands of TOPAS. Specific macros are presented with examples of applications including plastically deformed powders and atomistic simulations. A macro is presented for the modelling of surface relaxation effects in spherical nanocrystals.

Keywords: TOPAS macros; whole powder pattern modelling; WPPM; powder diffraction.

Read article Similar articles

Supporting information

	Portable Document Format (PDF) file https://doi.org/10.1107/S160057671801289X/ks5605sup1.pdf Supplementary Information pdf file
	Text file https://doi.org/10.1107/S160057671801289X/ks5605sup2.txt File WPPM_macros.inc with the Topas macros definition
	Text file https://doi.org/10.1107/S160057671801289X/ks5605sup3.txt Case study calcite-aragonite, TOPAS input file
	Text file https://doi.org/10.1107/S160057671801289X/ks5605sup4.txt Case study calcite-aragonite, experimental data
	Text file https://doi.org/10.1107/S160057671801289X/ks5605sup5.txt Case study calcium fluoride, TOPAS input file
	Text file https://doi.org/10.1107/S160057671801289X/ks5605sup6.txt Case study calcium fluoride, experimental data
	Text file https://doi.org/10.1107/S160057671801289X/ks5605sup7.txt Case study calcium fluoride two size distributions, TOPAS input file
	Text file https://doi.org/10.1107/S160057671801289X/ks5605sup8.txt Case study calcium fluoride two size distributions, experimental data
	Text file https://doi.org/10.1107/S160057671801289X/ks5605sup9.txt File WPPM_SR_Sphere_macro.inc with the surface relaxation macro definition
	Text file https://doi.org/10.1107/S160057671801289X/ks5605sup10.txt Case study Pt Debye equation, TOPAS input file
	Text file https://doi.org/10.1107/S160057671801289X/ks5605sup11.txt Case study Pt Debye equation, experimental data (Debye pattern)

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Search IUCr Journals		doi		Advanced search
Author		volume	page