Use MICRESS 3D results to reconstruct the atomistic structure

[Hanyu Xu]

Dear All,

Nice to meet you all!

When I read

Microstructure Modeling in Integrated Computational Materials Engineering (ICME) Settings: Can HDF5 Provide the Basis for an Emerging Standard for Describing Microstructures?

, I found this figure interesting, as it is exactly what I want to do: use MICRESS 3D results to build an atomistic structure in LAMMPS.

So my question is, is this a possible method? What kind of MICRESS results file should serve as the input file in LAMMPS?

Thank you so much for your attention and looking forward to your reply.

Best Regards,
Hanyu

[Bernd]

Dear Hanyu,

MICRESS takes a a mean-field approach to microstructure modelling. That means that no atomistic information is directly available from the MICRESS results. What can be taken is the phase regions and interfaces (.phas output, .frac*-output) as well as the composition distribution (.conc*). In case of TQ-coupled simulations, sublattice fractions of the elements are also available internally, although currently no MICRESS output exists for that (but it would be a relatively small effort to implement that).

I am not familiar to LAMMPS and related software. The question is whether there is some interface or intermediary software tool available which would create an initial atomistic microstructure for LAMMPS from the above MICRESS outputs...

Bernd