MgY

EAM Potential

Latest: MgY.lammps.eam (11/5/2011)

Potential plots: pair function, density function and embedding function. 

First-principles database used for MgY potential development. 

Lammps Examples

Melting of Mg24Y5 intermetallic compound

 lammps input script and initial configuration containing 58,000 atoms  

Potential Validation 

Crystal equation of state: comparison between EAM and ab initio calculations

See below for more details and images  of each crystal structure. 

Ref. 3.1     C. Kittel, Introduction to Solid State Physics (Wiley, New York, 2004)

Ref. 3.2     http://www.webelements.com/magnesium/crystal_structure.html

Ref. 3.3     http://www.webelements.com/yttrium/crystal_structure.html

Mg-Y Phase Diagram 

(click to enlarge)

   Mg-Y Phase Diagram

Mg-Y Crystal Structures