[RMCProfile-users] swap of tetrahedral ions

[miyazaki.reona at nitech.ac.jp]

Dear All

 

I am a beginner of RMCProfile (Ver 6.7.6) user.

Is it possible to swap the tetrahedral ions by keeping the tetrahedral
unit??

 

Now I am performing RMC simulation on the samples including tetrahedral ions
(such as NH4+ and BH4-.).

The sample is the ionic crystal where the tetrahedral ions randomly
substitute the spherical cation/anion sites.

To represent the random distribution of the constituent ions, the swap
between spherical and tetrahedral ions is required.

During the swapping, the tetrahedral unit should be kept.

 

Please tell me the method for swapping ions including polyhedral ions.

 

Best regards

Reona Miyazaki 

 

Physical Science and Engineering, 

Graduate School of Engineering, 

Nagoya Institute of Technology

Gokiso-cho, Showa-ward, Nagoya city, Aichi 466-8555, Japan

tel:+81-52-735-5505

mail:miyazaki.reona at nitech.ac.jp <mailto:miyazaki.reona at nitech.ac.jp> 

 

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