What factor decide intensity profile in crystallographic analysis using fullprof software?

More Ashutosh Kumar's questions See All

What is the application of XRD software?

I am studying xrd software. I want to in which areas we can use this

01 February 2016 3,716 0 View

Why Austenite grains in steel show much more twinning than ferrite grains?

It is oftentimes said to be a distinctive metallographic trait that differentiates a fully austenitic and a fully felly ferritic steel without etching that might distinguish between two. Why...

02 March 2021 728 2 View

What could be the reason for not having further low chi square value (better agreement) in my refinement result?

I have tried every combination of parameter changes and after that i have a poor chi square value. I can't get it lower any further. I know there have been a lot of discussion about Rietveld...

26 February 2021 8,480 3 View

How to replicate the well conditions of a crystal hit with 20%(w/v) isopropanol?

I had a crystal hit in a well with 0.1M HEPEs pH 7.5, 10%(w/v) PEG 4000, and 20%(w/v) isopropanol. Why is isopropanol in w/v here if it's just solvent? How do I recreate this well condition?

25 February 2021 9,761 1 View

Why the CHi^2 is close to zero with a bad fitting but the Rp and Rwp are still high?

I am refining my XRD data using in FullProf program. The intensity of the modulated X-ray peaks is almost flat. I tried to adjust the peak intensities but unsuccessful. What is the reason? I guess...

23 February 2021 2,304 4 View

Why CHi^2 is reducing if I divide the intensity by a constant factor?

I was refining my XRD data in FullProf. Highest intensity was 400000. The fitting was good but still the Chi^2 value is very high (0.174E+04) I divided the intensity by some constant factor (say...

17 February 2021 3,383 5 View

Is there a way to tell based on appearance which protein crystal should diffract the best?

I have had unheard of success with protein crystallography lately from a super successful protein expression and purification batch. I have attained a lately reproducible vast amount of crystals...

09 February 2021 5,155 5 View

Electron density difference maps(Fo-Fc): what is the meaning of negative densities (red blobs)?

Dear community, As far as I understand, negative density features point at stuff that is in the model, but not supported by experimental data. However, in many cases (e.g. attached image), when...

06 February 2021 2,847 2 View

Is it possible to do Reitveld Refinement on single crystal XRD data?

I tried to do single-crystal Rietveld Refinement on my single-crystal XRD data using the option "refinement on single-crystal data/ integrated intensity data" in Fullprof but it is giving error...

30 January 2021 7,813 3 View

Should the Ice 1h crystalline structure be lost during equilibration process in LAMMPS?

I have created an Ice 1h structure and am equilibrating it 100K in NVT ensemble in LAMMPS for a timestep of 0.25fs in 3000 steps. The potential used is TIP4P/Ice. Although the simulation runs fine...

26 January 2021 9,603 11 View

How to take into account the high resolution of the x-ray difractometer?

At small angles or in case high collimation, the peaks become anisotropic and with a Lorentz addition. The resolution describes correctly only with adding Lorentz and anisatropy parameters. It...

26 January 2021 5,829 4 View