Cu

EAM Potential: Cu.lammps.eam

Other formats

imd dl_poly xmd gulp plot xml

Old versions

1, 2

Properties Predicted by EAM

Ref. 2.1 http://www.webelements.com/copper

Ref. 2.2 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. 2.3 G. Simons and H. Wang, Single Crystal Elastic Constants and Calculated Aggregate Properties (MIT Press, Cambridge, MA, 1977)Ref. 2.2 B.J. Lee, J.H. Shim and M.I. Baskes, Semiempirical atomic potentials for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb based on first and second nearest-neighbor modified embedded atom method, Phys. Rev. B 68, 144112 (2003)

Ref. 2.4 http://www.webelements.com/copper/physics.html

Ref. 2.5 G. Nilsson and S. Rolandson, "Lattice Dynamics of Copper at 80 K", Phys. Rev. B 7, 2393 (1973).

Ref. 2.6 MD simulation of two-phase equilibrium.

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-Stokes relation

Diffusivity based on the Green-Kubo relation

Ref. 9.1. A.V. Gorshkov, Correlations of the self-diffusion coefficients and viscosity of elemental melts with properties of elements, Inorganic Materials, 2, 218 (2000) Doi: 10.1007/BF02758020

Cu