[RMCProfile-users] [EXTERNAL] swap of tetrahedral ions

[miyazaki.reona at nitech.ac.jp]

Hi Dr. Yuanpeng

 Thank you for the immediate response.
I mean the swapping moves of the tetrahedral ions.

For example, I want to represent the swapping of K+ and NH4+ ions in KI-NH4I
solid solution.

"SWAP_ATOMS :: 1(K) 2(N)" will result in the exchange of K and N atoms not
between K+ and NH4+ ions.



Best regards
Reona Miyazaki


-----Original Message-----
From: Zhang, Yuanpeng <zhangy3 at ornl.gov> 
Sent: Thursday, December 16, 2021 11:54 PM
To: rmcprofile-users at shadow.nd.rl.ac.uk; rmcprofile-users at rmcprofile.org
Cc: miyazaki.reona at nitech.ac.jp
Subject: RE: [EXTERNAL] [RMCProfile-users] swap of tetrahedral ions

Hi Reona,

I am not quite getting your point with 'keeping the tetrahedral unit'.
Anyways, what we can currently do is swapping atoms as individual unit,
i.e., if we are swapping atoms A and B, we are simply putting atom A on B's
position and vice versa. I am not sure what you were asking is beyond such a
capability or not, though.

We can have more discussions in our gitlab discussion thread (just set up)
if you want (account can be created here, https://xcams.ornl.gov/xcams/),
https://code.ornl.gov/general/rmcprofile/-/issues. More info here,
https://rmcprofile.pages.ornl.gov/nav_pages/about_community/.

Cheers,
Yuanpeng

-----Original Message-----
From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk> On
Behalf Of Reona Miyazaki via rmcprofile-users
Sent: Thursday, December 16, 2021 4:02 AM
To: rmcprofile-users at rmcprofile.org
Cc: miyazaki.reona at nitech.ac.jp
Subject: [EXTERNAL] [RMCProfile-users] swap of tetrahedral ions

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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