PdSi

EAM Potential

Latest: PdSi.lammps.eam (10/10/2011)

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

First-principles database used for PdSi potential development. 

Lammps Examples

Formation of Pd82Si18 Metallic Glass

   lammps input script and initial configuration containing 32,000 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. 

X-ray structure factors of PdSi metallic liquids and glasses

Comparison between experimental and MD simulation structure factors at different temperatures. 

Experimental liquid data were collected by M.J. Kramer et al. at the Advanced Photon Source, ANL, using the electrostatic levitation technique. Details of experimental structure factor optimization can be found here. 

Pd-Si Phase Diagram 

(click to enlarge)

   Pd-Si Phase Diagram, J. Phase Equilibria, 12, 3 (1991)

Pd-Si Crystal Structures