CuNi

EAM Potential

Latest: CuNi.lammps.eam (11/28/2011)

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

First-principles database used for CuNi potential development. 

Lammps Examples

Melting of Cu50Ni50 Solid Solution

 lammps input script and initial configuration containing 24,000 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     Y. Mishin, M. J. Mehl, D. A. Papaconstantopoulos, A. F. Voter and J. D. Kress, Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations, Phys. Rev. B 63, 224106 (2001) 

Ref. 3.2    Y. Mishin, D. Farkas, M.J. Mehl, and D.A. Papaconstantopolous, Interatomic Potentials for Monoatomic Metals from Experimental Data and ab initio calculations, Phys. Rev. B 59, 3393 (1999) 

Cu-Ni Phase Diagram 

(click to enlarge)