Project Title

MEAM (Modified Embedded Atom Method) Potential Generated for Iron-Vanadium alloy system.

Publication status

Studies with Iron-Vanadium potential are under review

Description

Fe-V MEAM interatomic potential has been developed to observe the V microalloying effect (effect of V impurity in Fe) in Fe. The study is to observe the mechanical and thermal properties of Fe with several percentage of V impurity.

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

• FeV.library.meam => MEAM potential file
• FeV.meam => MEAM potential file
• FeV.in.meam => contains input parameters for the LAMMPS run
• FeV.pos => contains the atomic positions of the system

To execute the example run you should have FeV.library.meam, FeV.meam, FeV.pos, FeV.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 < FeV.in.meam

Output files

• FeV.log.lammps => contains data such as energy pressure temperature etc. of system specified itn the data.meam
• FeV.dump.meam => contains the resulting structure (atomic positions) after every run of the system