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Interatomic potentials for diatomic systems

  1. Feb 17, 2014 #1
    I have a molecular dynamics code and I want to model the reaction of O with Mg to form MgO at arbitrary temperatures. I am a little confused, however, because oxygen will exist as the diatomic molecule O2. This seems to mean that O2 molecules will have one type of interaction with a bonded oxygen, and another type of interaction with surrounding oxygens.

    In terms of interatomic potentials, how can both of these interactions be described, and how are they different? Is there a completely unique interatomic potential for the bonded oxygen and the non-bonded oxygens? I want to be able to consistently model O2 gas, breakup of O2, and interaction with Mg by incorporation of O into an MgO lattice.
  2. jcsd
  3. Feb 20, 2014 #2
    You need what is called a "reactive" potential. A famous example of this type is REAXFF. And actually such oxidation studies using molecular dynamics simulation already exists in the literature for Zr and Fe.
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