Dear LAMMPS users:
You might be interested in the results of the "OpenKIM Survey on the Future of Molecular Simulation", which was conducted during Dec 20, 2017 to Jan 8, 2018. The objectives of the survey were to gain an understanding of the needs of the molecular simulation community, and to help guide future OpenKIM development.
The survey included 20 questions on various aspects of molecular modeling in materials science. A total of 449 researchers responded to the survey, which constitutes a response rate of 25%. This is considered quite high for a survey of this length, indicating support for the OpenKIM project and interest in the topic.
The results are quite interesting. For example, according to the survey, classical molecular simulations are used for qualitative understanding about 57% of the time, and to obtain quantitative results about 43% of the time.
See the full survey report at https://openkim.org/survey/2018-future/
Best wishes,
Ellad Tadmor, KIM Director
Thanks a lot for providing this information
Regards
Pascal Brault
Dear Dr. Ellad Tadmor
As you compare different potentials, I am wondering is there a potential that can produce phase transformation and dislocation at the same time and correctly no matter which material is considering? Thanks for taking your valuable time to answer my question and I appreciate it.
Cheers!
Hao
Dear Dr. Ellad Tadmor
As you compare different potentials, I am wondering is there a
potential that can produce phase transformation and dislocation at the same
time and correctly no matter which material is considering? Thanks for
taking your valuable time to answer my question and I appreciate it.
that kind of classical/empirical potential does not exist. i would
challenge you to even find an electronic structure description that is
"perfectly" accurate for "all" materials.
potentials, especially empirical/classical ones are *always* a
compromise with limited transferability. that is just due to the
nature of simplifications and assumption being made.
axel.
Dear Dr. Axel
Sorry, I was not clear here. I am looking for a potential that can reproduce displacive phase transformation and dislocation at the same time like silicon or Iron. If there is one and I don’t care which material, would you like to let me know. I think I am not clear in the last email.
Thanks very much!
Hao
Dear Dr. Axel
Sorry, I was not clear here. I am looking for a potential that can
reproduce displacive phase transformation and dislocation at the same time
like silicon or Iron. If there is one and I don't care which material, would
you like to let me know. I think I am not clear in the last email.
this sounds like a topic for a literature search. also, you can survey
the OpenKIM database yourself.
that is one of the major features of the project, that people can
research the properties of potentials, *before* they use them.
asking somebody to do this kind of work for you is asking a *lot*.
axel.
Hi Hao,
I agree with Axel that this is not a simple question. You could try posting your question on the interatomic model developers forum on OpenKIM. There are about 60 developers on the list, and if one of them knows of a suitable model off hand, they might be able to help you. See the developer list here:
https://openkim.org/model-developer-directory/
There is a link near the top to post on the model developers forum.
Best wishes,
Ellad