Embedded Files
EAM Potential
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
Lammps Examples
Melting of Cu50Ni50 Solid Solution
lammps input script and initial configuration containing 24,000 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 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
Cu-Ni Phase Diagram
(click to enlarge)
Link : http://www.nims.go.jp/cmsc/pst/database/cu-elem/cuni/cuni.htm
Cu-Ni Crystal Structures
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