I just started refining structures of nano materials using fullRMC. The measurements were carried on by my colleagues. Here are my questions.
1. How can I know a measured data is good or not?
2. For nanomaterials, what kinds of factors should I pay more attention while refining the structure?
Any further suggestion and help would be highly appreciated.
Leon
I assume the XRD you used is the HEXRD.
So, RMC is strong enough to use in a structural studies. FullRMC is a python package with its core and calculation modules optimized and compiled in Cython. FullRMC is not a standard RMC package but it’s rather unique in its approach to stochastically solving an atomic or molecular structure. Regarding to good or not, please refers to the result file. See the R(%) and the chi2. Everything there.
May the following sources can help you more.
1. Local Structure from Diffraction by S.J.L. Billinge, M.F. Thorpe
2. Article Advancing reverse Monte Carlo structure refinements to the nanoscale
3. https://bachiraoun.github.io/fullrmc/
I assume the XRD you used is the HEXRD.
So, RMC is strong enough to use in a structural studies. FullRMC is a python package with its core and calculation modules optimized and compiled in Cython. FullRMC is not a standard RMC package but it’s rather unique in its approach to stochastically solving an atomic or molecular structure. Regarding to good or not, please refers to the result file. See the R(%) and the chi2. Everything there.
May the following sources can help you more.
1. Local Structure from Diffraction by S.J.L. Billinge, M.F. Thorpe
2. Article Advancing reverse Monte Carlo structure refinements to the nanoscale
3. https://bachiraoun.github.io/fullrmc/
Best way is to record xrd with slow scanning rate so that even the smallest particles will shown good enough peaks.
Broad xrd peaks will be the first indication of nanodimens
Dear Putu Eka Dharma Putra
I sincerely appreciate your answer and share. The resources are very helpful. I may have more questions after reading those materials you referred. Thanks again.
Appreciatively,
Leon
Dear Dr. Omar M S,
I appreciate your comments. I am carrying on my research using simulating methods although I had very limited experimental experience ten years ago. If I asked you any silly questions, please forgive me.
I synthesized nano TiO2 with size of 15-20 nm. I observed broad peaks. Based on you mentioned, may I understand that we are hardly to observe broad peaks (I mean broad peak) for those nano particles with size less than 12nm. I hope to extend my knowledge correctly.
Appreciatively,
Leon
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