View source for Modified embedded atom method (MEAM) potential for Al-Mg


== Publication status ==

Al-Mg MEAM potential and related study is published in [http://sparrow-01-14.hpc.msstate.edu/incavswiki/images/0/02/Jelinek-PRB-v75-p054106.pdf Phys. Rev. B 75, 054106 (2007)]
[http://link.aps.org/doi/10.1103/PhysRevB.75.054106]

			    	
== Description ==

Al-Mg potential has been developed based on the DFT results of several point defects and surface adsorptions, along with basic crystal structure parameters.

A detailed description of how to generate a MEAM potential is available in [http://link.aps.org/doi/10.1103/PhysRevB.46.2727 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 ===

* [[AlMg.library.meam]]	=> MEAM potential file
* [[AlMg.meam]]   	=> MEAM potential file
* [[AlMg.in.meam]] 	        => contains input parameters for the LAMMPS run
* [[Mg17Al12.pos]]  	=> contains the atomic positions of the system

To execute the example run you should have [[AlMg.library.meam]], [[AlMg.meam]], [[Mg17Al12.pos]], [[AlMg.in.meam]] in the same directory. If your [http://lammps.sandia.gov/ LAMMPS] executable is named ''lmp_exec'' then you can execute the following command to begin the run.

<pre>
lmp_exec < AlMg.in.meam
</pre>



=== output files ===

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

[[Category: Research Paper]]
[[Category: aluminum]]
[[Category: magnesium]]
[[Category: nanoscale]]
[[Category: Modified Embedded Atom Method]]