Cu
EAM Potential: Cu.lammps.eam
Other formats
imd dl_poly xmd gulp plot xml
Old versions
1, 2
Properties Predicted by EAM
Lattice Dynamics
Lattice constant as a function of temperature
Ref. 3.1. Y.S. Touloukian, R.K. Kirby, R.E. Taylor, P.D. Desai, Thermal Expansion, Metallic Elements and Alloys, Plenum Press, New York, 1975.
Ref. 3.2. F.R. Kroeger, J. Appl. Phys. 48, 853 (1977)
Thermal expansion coefficient based on quasiharmonic approximation
Elastic Constants
Phonon Dispersion Curves
[a]. PWSCF calculation. Ultrasoft pseudopotential Cu.pz-d-rrkjus.UPF has been used, with a kinetic energy cutoff
ecutwfc = 25.0 Ry. Kpoint selection: 11x11x11.
[b]. G. Nilsson and S. Rolandson, "Lattice Dynamics of Copper at 80 K", Phys. Rev. B 7, 2393 (1973).
Crystal Structures
Generalized Stacking Fault Energy
Stacking fault along [101] and [121] directions
Copper gamma surface evaluated with the EAM potential
Comparison of ab initio and EAM calculations of SF energies
Deformation Path
The Bain path
fcc: c/a = 1.0
bcc: c/a = 0.707
Engergy contours along the Bain path (EAM calculations)
Comparison of ab intio and EAM calculations along the Bain path
Surface Relaxation
Liquid Structure
Liquid density: EAM vs. experiment
Ref. 8.1. J. Brillo and I. Egry, Density Determination of Liquid Copper, Nickel, and Their Alloys, Int. J. Thermo. 24, 1155 (2003)
Pair correlation functions
Structure factors
Comparison of experimental structure factors and EAM calculations
Ref. 8.2. Y. Waseda, The Structure of Non-Crystalline Materials (McGraw-Hill, New York, 1980).
Ref. 8.3. M. M. G. Alemany, O. Diéguez, C. Rey, and L. J. Gallego, Molecular-dynamics study of the dynamic properties of fcc
transition and simple metals in the liquid phase using the second-moment approximation to the tight-binding method, Phys. Rev. B 60, 9208 - 9211 (1999)
Liquid Dynamics
Diffusivity based on the Einstein relation
Diffusivity based on the Green-Kubo relation
van Hove self-correlation functions at different temperatures
Intermediate scattering functions and dynamic structure factors