Interatomic potentials for diatomic systems

In summary, the conversation discusses the need for a "reactive" potential in order to accurately model the interaction between oxygen and magnesium in a molecular dynamics code. This is necessary due to the existence of both bonded and non-bonded oxygens and the need to consistently model O2 gas, breakup of O2, and interaction with Mg. The use of a famous example, REAXFF, as well as previous studies in literature for other elements, such as Zr and Fe, is mentioned.
  • #1
Hypatio
151
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.
 
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  • #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.
 

FAQ: Interatomic potentials for diatomic systems

What is an interatomic potential for diatomic systems?

An interatomic potential is a mathematical model that describes the interactions between two atoms in a diatomic system. It is used to calculate the forces and energies between atoms and is essential for understanding the behavior of materials at the atomic level.

What factors are included in an interatomic potential for diatomic systems?

An interatomic potential takes into account various factors such as the type of atoms, their positions, and their interactions with each other. It also considers the electronic, vibrational, and rotational energies of the atoms.

How is an interatomic potential for diatomic systems calculated?

An interatomic potential is typically calculated using quantum mechanical equations, such as the Schrödinger equation, which describes the behavior of atoms in terms of their wave functions. These equations are solved numerically to obtain the potential energy surface for the diatomic system.

What are the applications of interatomic potentials for diatomic systems?

Interatomic potentials are used in various fields such as materials science, chemistry, and physics to study the properties of materials at the atomic level. They are also used in computer simulations to model the behavior of complex systems, such as molecules and solids.

What are the limitations of interatomic potentials for diatomic systems?

Although interatomic potentials are useful in understanding the behavior of diatomic systems, they have some limitations. They are not always accurate in predicting the properties of complex materials, and they do not account for quantum effects such as tunneling. Additionally, the accuracy of an interatomic potential depends on the quality of the data used to construct it.

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