Detail

Fe-Cu-Ni liquid ternary calculations with EAM

Trinkle, Dallas R.

Year

2025

Source Name

0f2c24a3-71fa-49cc-8339-df4f9d443f95

License

Creative Commons Attribution 4.0

Contacts

"Dallas R. Trinkle" (dtrinkle@illinois.edu)

DOI

10.18126/p0gx-tt30 View on Datacite
Data set for Fe-Cu-Ni liquid ternary calculations with LAMMPS Output from a series of runs using the FeCuNi.eam.alloy EAM potential with LAMMPS to compute Gibbs free energies. The runs are from 1200K to 3000K in 300K increments, over a variety of concentrations. Chemical potential differences are extracted and analyzed to produce a ternary phase diagram. Nonequilibrium Hamiltonian integration is used to compute absolute Gibbs free energies for the pure liquids.