[GSAS-II] Is it possible to apply PONKCS method (hkl fit) in GSASII?

[xuerun.li]

Dear GSAS II,

Is it possible to do the PONKCS[1] (Partial Or No Known Crystal Sturcture) analysis with GSAS II. With PONKCS method, we can get the amount of the amorphous phases. 

In most of the softwares for PONKCS method, Pawley or LeBail fit (define the profile) were first used with consequent refinement of HKL fit (the scale factor was employed for the profile). The profile of the amorphous phase was fixed allowing just the scale to shift during the refinement. The precision is promising[1,2].

By calibrating the  (ZMV)amorphous for the amorphous content from the raw materials,we can get the amount of the amporhous content in the mixture. More details regarding this method is available in Ref [3].

Thanks for you all!
Xuerun LI

Reference:
[1] Scarlett, N. V. Y. and I. C. Madsen (2006). "Quantification of phases with partial or no known crystal structures." Powder Diffraction 21(04): 278-284.
[2] Snellings, R., et al. (2014). "Use of X-ray diffraction to quantify amorphous supplementary cementitious materials in anhydrous and hydrated blended cements." Cement And Concrete Research 64(0): 89-98.
[3] http://www.icdd.com/ppxrd/08/presentations/VanHoyland-ppxrd-8.pdf



2015-06-16



Xuerun LI
Postdoc Researcher

Laboratory of Construction Materials
EPFL-STI-IMX-LMC
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Email: xuerun.li at epfl.ch; xuerunli at 163.com
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