|From:||"Nasiri, Samaneh" <samaneh.nasiri@...4839...>|
|Date:||Mon, 11 Sep 2017 15:07:07 +0000|
Dear lammps users
I am working on mechanical properties of platinum-carbon composites using MD method. There is a bond order potential field introduced by Prof. Albe ( DOI: 10.1103/PhysRevB.65.195124 ) which can represent the short ranged interaction between Pt-Pt , C-C and Pt-C. In my simulation I need to consider the long range interactions between carbon atoms. To do that, I decided to use AIREBO potential for C-C and Tersoff for Pt-Pt and Pt-C by hybrid/overlay method in LAMMPS.
To solve this issue I read the LAMMPS documentation and paper about AIREBO potential and Tersoff potential from Prof. Albe paper to understand the meaning of the parameters in both potential file. After lots of confusions, finally I understand that if I put the 'A' and 'B' parameters in potential file to zero for C C C row in tersoff file I can turn off the C-C interaction.
Do you think the whole approach is correct? I mean the potential field that I chose and the way that I am using them is correct ? I really appreciate if you have any suggestion regarding this issue.
Thanks in advance,