Al

EAM Potential: Al.lammps.eam

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Properties Predicted by EAM

Lattice Dynamics

Lattice constants 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. J. Bandopadhyay and K.P. Gupta, Cryogenics 18, 54 (1978)

Thermal expansion coefficient based on quasiharmonic approximation

Elastic Constants

Ref: G.N. Kamm, and G.A. Alers, Low-temperature elastic moduli of aluminum, JAP, 35, 327-330 (1964)

Phonon Dispersion Curves

[a]. Y. Mishin, D. Farkas, M.J. Mehl, and D.A. Papaconstantopoulos, "Interatomic potentials for monoatomic metals from experimental data and ab initio calculations," Phys. Rev. B 59, 3393 (1999)

[b]. PWSCF calculation. Ultrasoft pseudopotential (Al.vbc.UPF) has been used, with a kinetic energy cutoff ecutwfc = 25.0 Ry. Kpoint selection: 11x11x11.

[c]. R. Stedman and G. Nilsson, "Dispersion relations for phonons in aluminum at 80 and 300 K", Phys. Rev. 145, 492 (1966).

Crystal Structures

Generalized Stacking Fault Energy

Stacking fault along [101] and [121] directions

Aluminum 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: M.J. Assael, et al., Reference data for the density and viscosity of liquid aluminum and liquid iron. Journal of Physical and Chemical Reference Data, 35, (1), 285-300 (2006) (doi:10.1063/1.2149380)

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)

Ref. 8.4. J. M. Stallard and C. M. Davis, Aluminum Structure Factor by Neutron Diffraction, Phys. Rev. A 8, 368 - 376 (1973)

Liquid Dynamics

Diffusivity based on the Einstein 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

Al