Top > News & Information > Programs for calculating diffraction peak profile using the disc-shaped nanocrystal model

Programs for calculating diffraction peak profile using the disc-shaped nanocrystal model

Regarding the model itself, please refer to the paper, J. Appl. Cryst. (2016). 49, 909-917
at http://dx.doi.org/10.1107/S1600576716005483 or pdf .

IMPORTANT: The programs are provided "as is" and with all faults and without any warranty whatsoever.
The programs must be run on Windows PC which supports IA-32.

The programs calculate the diffraction peak profile based on the equation (15),
i.e. without considering an instrumental broadening, in section 3.4. of the paper.

How to use:
1. In the case of eq15_2theta.exe which calculates the intensity profile for 2theta diffraction angle
a) Put in the same folder on a Windows PC
b) Write calculation parameters on the file, input_2theta.txt
Line 1: stacking period (m)
Line 2: scattering factor of one atomic plane per unit area (1/m2)
Line 3: number of atomic plane
Line 4: lattice spacing (m)
Line 5: in-plane crystal size (m)
Line 6: standard deviation of the crystal orientation (deg.)
Line 7: wavelength of X-ray (m)
Line 8: start angle of 2theta (deg.)
Line 9: end angle of 2theta (deg.)
Line 10: 2theta increment (deg.)
Line 11: increment of the psi summations (deg.)
Line 12: cut-off angle of psi summations (deg.)
Line 13: parameter for intensity normalisation
   In the case of 0, nothing happens.
   In the case of 1, the intensity profile is normalised.
   In the case of a number, the maximum intensity of the profile is adjusted to such number.
Notes: See example in input_2theta.txt. Do not write any other thing.
      Improper inputs result in a failure.
c) Execute eq15_2theta.bat by double-clicking it
d) Wait for the calculation to finish (normally several tens of seconds)
e) Check the calculated result, which is exported as output_2theta.csv in the folder

2. In the case of eq15_q_z.exe which calculates the intensity profile for q_z
a) Put in the same folder on a Windows PC
b) Write calculation parameters on the file, input_q_z.txt
Line 1: stacking period (m)
Line 2: scattering factor of one atomic plane per unit area (1/m2)
Line 3: number of atomic plane
Line 4: lattice spacing (m)
Line 5: in-plane crystal size (m)
Line 6: standard deviation of the crystal orientation (deg.)
Line 7: start value of q_z (1/m)
Line 8: end value of q_z (1/m)
Line 9: q_z increment (1/m)
Line 10: increment of the psi summations (deg.)
Line 11: cut-off angle of psi summations (deg.)
Line 12: parameter for intensity normalisation
In the case of 0, nothing happens.
   In the case of 1, the intensity profile is normalised.
   In the case of a number, the maximum intensity of the profile is adjusted to such number.
Notes: See example in input_q_z.txt. Do not write any other thing.
      Improper inputs result in a failure.
c) Execute eq15_q_z.bat by double-clicking it
d) Wait for the calculation to finish (normally several tens of seconds)
e) Check the calculated result, which is exported as output_q_z.csv in the folder

For further details, please refer to source files written in c language (eq15_2theta.c or eq15_q_z.c),
or send me an email.

(C) 2016 Takashi Harumoto, Tokyo Institute of Technology, All Rights Reserved

News & Information