Temp

GSAS offers 5 different Constant Wavelength (CW) X-ray profile functions. They are described in detail within the GSAS technical manual (see page 156). 11-BM users are encouraged to use either profile type 3 or type 4.

A quick reference guide to terms in the CW profile type 3 and 4 functions is given below after a brief introduction. Users are strongly encouraged to read this section of the GSAS manual at least once before (or after) blindly using this guide!

Pseudo-Voigt Profile Functions

These peak profile functions are a pseudo-Voigt type, combining Gaussian (G) and Lorentzian (L) components.

The general Gaussian shape (as a function of angle θ) is described by the Cagliotti function

Gaussian Profile ≈ U*tan2θ + V*tanθ + W + P/cos2θ

These U, V, W, and P variables match the GU, GV, GW, and GP profile terms you see below.

The Lorentzian shape is more complex (check the manual), but includes size and strain broadening terms.

Asymmetry, Zero-Shift and Related Terms

Asymmetry

Axial Divergence (i.e. low angle peak asymmetry) is modeled in GSAS profile types 3 & 4 with the Finger-Cox-Jephcoat model (see GSAS manual). The profile terms S/L & H/L describe the instrumental asymmetry. Most users of 11-BM will not need to refine these terms.

Transparency

This is the trns profile term describing the x-ray penetration depth into a flat plate sample . It should *only* be used for fitting flat-plate reflection geometry (Bragg-Brentano) powder diffraction data. Do *not* use for 11-BM data which is collected in a transmission geometry (Debye-Scherrer)

Displacement

This is the shft profile term describing vertical displacement of the flat plate sample . It should *only* be used for fitting flat-plate reflection geometry (Bragg-Brentano) powder diffraction data. Do *not* use for 11-BM data which is collected in a transmission geometry (Debye-Scherrer)

ZERO

Instead of trns or shft, 11-BM users may wish to refine the 2&theta zero shift "ZERO". This term is found in EXPGUI under the Histogram tab. It describes any shift in the absolute 2theta "0" position and is measured in units of centi-degrees (100*2θ).

Typical values for 11-BM might be in the range +/- 0.1 (i.e. 0.001 degrees). If used, it should be turned on near the end of the refinement.

Suggested Profile Types & Terms for Fitting 11-BM Data

11-BM users are encouraged to use the GSAS constant wavelength (CW) profile type 3 or type 4. Profile #4 is best for cases in which anisotropic terms are required.

11-BM users will not (usually!) need to change or refine the default 'G' terms given in the instrumental parameter file. For the high-resolution synchrotron powder data collected at 11-BM, the instrumental resolution is well described by Gaussian terms.

On the other hand, sample effects in 11-BM data, such as size and strain broadening are (usually!) best fit and refined using Lorentzian terms. Gaussian crystallite size broadening (GP) is *rarely* observed; this requires a very tight mono-disperse size distribution rarely encountered in powder samples (solid metal samples may be an exception).

Many 11-BM diffraction patterns can then be well fit by refining only the LX (size), LY (strain) and anisotropic Lorentzian size & microstrain terms. Profile type 4 is recommended if the later are required.

For more info see a EXPGUI-GSAS Parameter tutorial video

Constant Wavelength X-ray GSAS Profile Type 3

GU = Gaussian U term	GV = Gaussian V term	GW = Gaussian W term
GP = Gaussian crystallite size broadening	LX = Lorentzian crystallite size broadening	LY = Lorentzian strain broadening
S/L = Axial Divergence S term	H/L = Axial Divergence H term	trns = Sample 'Transparency' (note 1)
shft = Sample 'Displacement' (note 1)	stec = Lorentzian anisotropic strain broadening (note 2)	ptec = Lorentzian anisotropic crystallite size broadening
sfec = Lorentzian sublattice anisotropic broadening (note 3)	LXX = Anisotropic Lorentzian microstrain (note 3)	LYY = Anisotropic Lorentzian microstrain (note 2)

• note 1: Do *not* use for 11-BM data, see above
• note 2: Better to use Profile Type #4 Anisotropic microstrain terms
• note 3: See GSAS Manual before using

Constant Wavelength X-ray GSAS Profile Type 4

GU = Gaussian U term	GV = Gaussian V term	GW = Gaussian W term
GP = Gaussian crystallite size broadening	LX = Lorentzian crystallite size broadening	ptec = Lorentzian anisotropic crystallite size broadening
trns = Sample 'Transparency' (note 1)	shft = Sample 'Displacement' (note 1)	sfec = Lorentzian sublattice anisotropic broadening (note 2)
S/L = Axial Divergence S term	H/L = Axial Divergence H term	eta = mixing factor, from pure Gaussian (eta=0) to pure Lorentzian (eta=1)
SXXX = Anisotropic microstrain broadening (Lorentzian) (note 3)	SYYY = Anisotropic microstrain broadening (Lorentzian)	SZZZ = Anisotropic microstrain broadening (Lorentzian)

• note 1: Do *not* use for 11-BM data, see above
• note 2: See GSAS Manual before using
• note 3: Number of SXXX, SYYY etc terms changes with phase crystal symmetry (ie. a monoclinic phase will have more of these terms than a cubic symmetry phase)

=Physical Meaning of Profile Terms

stuff