Interatomic potentials for diatomic systems

by Hypatio
Tags: diatomic, interatomic, potentials, systems
Hypatio is offline
Feb17-14, 05:55 PM
P: 85
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.
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Useful nucleus
Useful nucleus is offline
Feb20-14, 07:38 PM
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P: 240
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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