Embedded Files
EAM Potential
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
Lammps Examples
Melting of Mg24Y5 intermetallic compound
lammps input script and initial configuration containing 58,000 atoms
Potential Validation
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
Mg-Y Phase Diagram
(click to enlarge)
Mg-Y Phase Diagram
Mg-Y Crystal Structures
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