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Lennard-Jones parameters for silicon nitride

  1. May 8, 2012 #1
    Hello Forum,

    This is my first time on this forum, so, please, forgive me if Ive mistaken the right section for the following question. For my research, I need to know the values of LJ pair-potential parameters: the depth of the potential well and the distance at which the latter becomes zero. I've been looking massively for an answer in the research literature but failed to find ab-initio calculations or experimental data. Maybe there is a standard reference book for such data? Any help would be really appreciated. Thx!
     
  2. jcsd
  3. May 8, 2012 #2
    Hi Bokul, welcome to the forums.

    Although I have not exahusted the literature but I can firmly state that Silicon Nitride can never be modeled by L-J type potential. Indeed I doubt that somebody even managed to parametrize any form of classical potential for this compund (But you need to check this).
    L-J is very simple and mainly of theoritecal interest. The best it can do is modelling closed shell nobel gases. But silicon compounds , no way!
     
    Last edited: May 8, 2012
  4. May 8, 2012 #3
    Hi Useful nucleus,

    I am trying to model the interaction between He and S3N4.
     
  5. May 8, 2012 #4
    I actually edited my post after realizing that you want to model S3N4
     
  6. Jul 7, 2012 #5

    PerennialII

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    Probably the simplest nominally applicable potentials would be some variants of Tersoff nature (LJ certainly not), but for actual work would try to seek something which would be founded on some newer potential families.

     
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