Integrated Computational Materials Engineering (ICME)
Fe-C
Project Title
Structural, elastic, and thermal properties of cementite (Fe3C) calculated using modified embedded atom method.
Publication status
Iron-Carbon potential was published in Physical Review B.[1]
Description
Fe-C MEAM interatomic potential is been developed to predict the structural, elastic and thermal properties of cementite (Fe3C) accurately. The current state of the potential models the pure elements bcc Fe and C in graphite and diamond as well as cementite accurately. The current potential is the only one that reproduces the uncommonly low value of C44 of cementite which is predicted by first principles calculations.
A detailed description of how to generate a MEAM potential is available in Phys. Rev. B 46, 2727-2742 (1992).
To use these potentials, follow LAMMPS instructions at http://lammps.sandia.gov/.
Example Run
We use LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) code to test the potentials. It is a open source code available at http://lammps.sandia.gov/ for more information go to the web site.
The above potential file are in LAMMPS specific format.
To run Lammps with MEAM potentials you need three files (2 potential files as shown above, and one input file). If you want to specify the atomic positions in a separate file, then you need four files.
Input files
- FeC.library.meam => MEAM potential file
- FeC.meam => MEAM potential file
- FeC.in.meam => contains input parameters for the LAMMPS run
- Fe3C.pos => contains the atomic positions of the system
To execute the example run you should have FeC.library.meam, FeC.meam, Fe3C.pos, FeC.in.meam in the same directory. If your LAMMPS executable is named lmp_exec then you can execute the following command to begin the run.
lmp_exec < FeC.in.meam
output files
- FeC.log.lammps => contains data such as energy pressure temperature etc. of system specified itn the data.meam
- FeC.dump.meam => contains the resulting structure (atomic positions) after every run of the system