Leonard-Jones potential: Further reading

letshin

Dear All,

Recently I've started looking at the Leonard-Jones potential for a project; and I'm trying to look for a book that covers the potential in additional detail beyond the standard +ve and -ve contributions.

Can anyone please recommend some books for further reading?

Most of the books I've come across treat the potential as a sort of run-by thing. They mention it and then just forget about it later on...

Cheers,
Z

DrDu

How about the original article?
http://rspa.royalsocietypublishing.o...12/53.full.pdf

letshin

Ooooh thanks. I had a look at that and it looks rather useful at understanding the subject matter. However it seem to not elucidate on the potential in solids.

I'm wondering if the Lenard Jones potential/interatomic potentials can describe the mechanical properties of a solid and been trying to find some books on that. :/

Useful nucleus

Lennard Jones potential can describe closed shell solids reasonably well, that is the crystals of the noble gases (He, Ar, ....). But it is definitely a bad representation of metals and of course not adequate for covalent elements (Si, Ge,....).

L-J as a pair potential (2-body in contrast to many body potentials such as EAM and the like) fails in:
1) It gives C11=C44 (elastic constants) which is not observed in most metals
2) It gives "outward" surface relaxation which is not the case for many materials (it is indeed inward).


More on these aspects can be found in any text on atomistic simulation such as

http://www.amazon.com/Understanding-.../dp/0122673514

Another good resource is MIT video lectures . All what I mentioned and more is discussed in lecture 2 and 3

http://ocw.mit.edu/courses/materials...ideo-lectures/

letshin

Thank you :)

letshin

Oh apologies for reviving an old thread, but I thought if anyone was interested in the matter they could read this under the sub-section of interatomic potentials

http://www.uic.edu/labs/trl/1.Online...rMoleForce.pdf

and proceed from there onwards