Collaborative Computational Project Number 14

for Single Crystal and Powder Diffraction

CCP14

Unit Cell volume Calculation

Centro de Investigaciones en Materiales y Metalurgia

Universidad Autonoma del Estado de Hidalgo

Mexico

Further information available here marissav@uaeh.reduaeh.mx

UCV6 is a shareware developed to calculate unit cell volume of intermetallic compounds AxByCz.
It uses solute atomic volume and volume size factors.
Atomic volumes and volume size factors are read from VOL12.txt and VOL22.txt files,respectively.
Additional atomic volumes and volume size factors values can be added to these files.
Calculated values are saved in vol51.txt file.

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Available as a ziped file here  



UCV6.exe
instructions.txt
readme.txt

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Installation Instructions:
                   
Destination folder C:\UCV6\

Running Instructions:

1. Select the number of elements in intermetallic compound: 2 or 3
2. Press next
3. Introduce the simbol of the elements and their corresponding coefficients.
4. Press next
5. Introduce the interval, Z,  and the step, d, to calculate unit cell.
   Unit cell volumes will be calculated for Z times unit cell volume
   of AxByCz using a step d.
6. Press answer

Results are saved in the file vol51.txt.

Results of previously calculated unit cell volumes can also be found in this file.
If you want to save only the last unit cell volume go to file/save run/Vol5.txt.
If you want to save a set of unit cell volume values, go to file/new project
and introduce the name of the new file to save the corresponding results
(only four characters).

VOL52.txt is a file of examples from O.Coreno-Alonso, “Unit cell volume of intermetallic compounds Calculated using volume size factors ” 
Intermetallics, v. 14, 475-482  (2006).