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Ivanlh20 / multem

MULTEM is a powerful and advanced collection of C++ routines with CUDA support, designed to perform efficient and accurate multislice simulations for various TEM experiments such as HRTEM, STEM, ISTEM, ED, PED, CBED, ADF-TEM, ABF-HC, EFTEM, and EELS.
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Temperature in examples #31

Closed emichr closed 3 years ago

emichr commented 5 years ago

I was wondering, what temperature does the value of ´rms3d´ used in the example files, e.g. in ´example_MULTEM_STEM´ correspond to?

Ivanlh20 commented 5 years ago

Check out page 4

https://github.com/Ivanlh20/MULTEM/blob/master/tutorial/Emat_workshop.pdf

El vie., 10 may. 2019 a las 19:11, Emil Christiansen (< notifications@github.com>) escribió:

I was wondering, what temperature does the value of ´rms3d´ used in the example files, e.g. in ´example_MULTEM_STEM´ correspond to?

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emichr commented 5 years ago

Thanks for your quick reply!

I've checked out the EMAT worksheet, but I can't see any information about what temperature the specific rms3d value corresponds to. It's not that important to know the temerature in the examples for me, but I want to understand these examples to understand how to set up simulations correctly.

A value of rms3d=0.085 Å corresponds to a debye waller factor of 0.5704 Å^2. Comparing this value to tabulated Debye Waller factors for gold in e.g. Peng, Ren, Dudarev, and Whelan, Acta Cryst. (1996), A52, 456-470, the value of rms3d=0.085 Å used in the MULTEM examples should correspond to a temerature of about 270 K, around 0 C. Is this correct?