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I'm trying to investigate molecular dynamics simulation for MgO, although this research is somewhat new to me. For those of you with university access, one of the papers I am following is Shukla et al. (2008, J. Nuclear Materials) here: http://www.sciencedirect.com/science/article/pii/S0022311508003632
I am confused about a few things:
They use the Buckingham potential:
[tex]\psi_{ij}=A_{ij}e^{-r_{ij}/f}-\frac{C_{ij}}{r{ij}^6}[/tex]
And they have used the following parameters:
O1.7--O1.7-: A=35686.18, f=0.201, C=32
Mg1.7+-O1.7-: A=929.69, f=0.29909, C=0
[1] Is there a reason why C=0 for Mg-O interaction? This would seem to imply there is no van-der-waals attraction between these two atoms?
[2] Why is there no Mg-Mg interaction but there is O-O interaction?
[3] I have looked at the potentials and compared them to the equilibrium positions of the cubic MgO lattice and I've noticed that the energy minimum for O-O interaction is about 2.85 Angstroms, which is close to the distances between oxygens in the MgO lattice (~2.98 Angstroms), but the repulsion of Mg-Mg atoms is high here, so how does the lattice stay together? Is it the coulombic interaction which for some reason isn't discussed in any detail in any of the papers I'm reading?
I am confused about a few things:
They use the Buckingham potential:
[tex]\psi_{ij}=A_{ij}e^{-r_{ij}/f}-\frac{C_{ij}}{r{ij}^6}[/tex]
And they have used the following parameters:
O1.7--O1.7-: A=35686.18, f=0.201, C=32
Mg1.7+-O1.7-: A=929.69, f=0.29909, C=0
[1] Is there a reason why C=0 for Mg-O interaction? This would seem to imply there is no van-der-waals attraction between these two atoms?
[2] Why is there no Mg-Mg interaction but there is O-O interaction?
[3] I have looked at the potentials and compared them to the equilibrium positions of the cubic MgO lattice and I've noticed that the energy minimum for O-O interaction is about 2.85 Angstroms, which is close to the distances between oxygens in the MgO lattice (~2.98 Angstroms), but the repulsion of Mg-Mg atoms is high here, so how does the lattice stay together? Is it the coulombic interaction which for some reason isn't discussed in any detail in any of the papers I'm reading?