Hi all,
I am planning to study Lithium Lanthanum Zirconium Oxide (LLZO) system using LAMMPS. But, to my knowledge, there is no potential available for this quaternary system. In the literature, I have found Born- Mayer potential being implemented for this system in this paper (http://pubs.acs.org/doi/full/10.1021/cm5045122?src=recsys). Apart from this my question is
- Has anybody studied LLZO with classical MD code, preferably LAMMPS?
- If not, can some one suggest me how many days it will take to find out relevant parameters of Born Mayer potential for this system on my own?
- Or is there any better way to study this system by classical MD?
You guidance in this matter will be highly appreciated. Thank you.
Hi all,
I am planning to study Lithium Lanthanum Zirconium Oxide (LLZO) system using
LAMMPS. But, to my knowledge, there is no potential available for this
quaternary system. In the literature, I have found Born- Mayer potential
being implemented for this system in this paper
(http://pubs.acs.org/doi/full/10.1021/cm5045122?src=recsys). Apart from this
my question is
1. Has anybody studied LLZO with classical MD code, preferably LAMMPS?
2. If not, can some one suggest me how many days it will take to find out
relevant parameters of Born Mayer potential for this system on my own?
learning how to properly(!) parameterize classical MD potentials is a
bit of a black art and is not something that you can learn in a period
measured in days. it requires a *lot* of experience and understanding
of the underlying electronic structure and behavior of the affected
compounds. classical potentials also usually have quite limited
transferability (after all you are massively reducing the number of
degrees of freedom), so it is essential to understand for what
specific environment and circumstances something has to be
parameterized for.
3. Or is there any better way to study this system by classical MD?
what do you mean by "better way"? what is known should be in the
published literature, that is why research is published in the first
place (at least that used to be the main reason), i.e. tell people
what you found out. perhaps you need to widen your literature search
to see what has been done on similar compounds used for similar
purposes that what you have in mind. remember, that not only the
composition of a compound may be relevant, but also geometry and
environment.
axel.