PDF fitting-amorphous layered material

[Maharram Jabrayilov]

Hello 

Does anyone have experience in how to fit a complex amorphous/crystalline structure? I am trying to fit a PDF for layered 2D GeSn that was deintercalated from the Zinc phase SrGeSn with CH3I. Our SEM and TEM data suggest a layered and amorphous structure, and the surface is also somehow terminated with both Iodine and methyl. 

I tried to fit a shorter r range with Sn Ge and C (hypothetical molecular structure) with 20 atoms (Figure 4 ) with the WAXS toolbox (https://github.com/nicoratel/WAXS_toolbox) since this molecular structure seems to fit a couple of first peaks, I used this molecular structure and crystal structure for GeSn terminated with C and I and used xINTERPDF (https://github.com/curieshicy/xINTERPDF) to fit my structure simultaneously (Figure 4 GeSn). 

[Simon Billinge]

This seems like a job for diffpy-cmi, though if you don't have a lot of Python experience you may want to get some help setting it up.   If you want to try it, I suggest getting hold of the PDF primer book that was recently published by OUP and looking at some examples.  I am sure if you jump back on this forum with questions you may be able to get them answered.

S

On Wed, Apr 9, 2025 at 7:13 PM Maharram Jabrayilov <cbmeh...@gmail.com> wrote:

Hello  Does anyone have experience in how to fit a complex amorphous/crystalline structure? I am trying to fit a PDF for layered 2D GeSn that was deintercalated from the Zinc phase SrGeSn with CH3I. Our SEM and TEM data suggest a layered and

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Hello 

Does anyone have experience in how to fit a complex amorphous/crystalline structure? I am trying to fit a PDF for layered 2D GeSn that was deintercalated from the Zinc phase SrGeSn with CH3I. Our SEM and TEM data suggest a layered and amorphous structure, and the surface is also somehow terminated with both Iodine and methyl. 

I tried to fit a shorter r range with Sn Ge and C (hypothetical molecular structure) with 20 atoms (Figure 4 ) with the WAXS toolbox (https://github.com/nicoratel/WAXS_toolbox) since this molecular structure seems to fit a couple of first peaks, I used this molecular structure and crystal structure for GeSn terminated with C and I and used xINTERPDF (https://github.com/curieshicy/xINTERPDF) to fit my structure simultaneously (Figure 4 GeSn). 

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Simon Billinge

Professor, 

Department of Applied Physics and Applied Mathematics

Columbia University

[Maharram Jabrayilov]

Hi Simon 

Thanks for your recommendation. I got your book today and will try diffpy-cmi. Since our material is not explored well, rationalizing the starting structure is very challenging. If I have more questions, I will post them here. 

To view this discussion visit https://groups.google.com/d/msgid/diffpy-users/CANugsUEk5PNyp4nyKdsr8MWvx%3DR1qSci7CbWP-m4Lf6vkDHL7g%40mail.gmail.com.

[Simon Billinge]

sounds good. Happy to help.

On Fri, Apr 11, 2025 at 10:51 AM Maharram Jabrayilov <cbmeh...@gmail.com> wrote:

Hi Simon Thanks for your recommendation. I got your book today and will try diffpy-cmi. Since our material is not explored well, rationalizing the starting structure is very challenging. If I have more questions, I will post them here. On Wed,

To view this discussion visit https://groups.google.com/d/msgid/diffpy-users/CAH6LAfeDAvURwbjar7Hpe3tHGRiHhevGEe21v2UyHP8s7Au03Q%40mail.gmail.com.