NiP

Ni-P (nickel-phosphorus) EAM Potential 

Latest: NiP.lammps.eam (10/18/2011)

Reference: H.W. Sheng, E. Ma and M. J. Kramer, Relating Dynamic Properties to Atomic Structure in Metallic Glasses, JOM 64, 856 (2012)

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

First-principles database used for NiP potential development. 

Lammps Examples

Formation of Ni80P20 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 of each crystal structure. 

X-ray structure factors of NiP metallic glasses

Comparison between experimental and MD simulation structure factors at room temperature.

Experimentally, Ni80P20 metallic glass was prepared with the electrodeposition method by W.K. Luo and E. Ma at JHU.  Experimental structure factor data for Ni80P20 MG was obtained by F.M. Alamgir  (see Figure 1, H.W. Sheng, et.al., Nature, 439, 419, 2006) . 

Ni-P Phase Diagram 

(click to enlarge)

 More info about the Ni-P phase diagram

Ni-P Crystal Structures