Ni
EAM Potential: Ni.lammps.eam
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1
Properties Predicted by EAM
Ref. 2.1 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)
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. 2.3 G. Simons and H. Wang, Single Crystal Elastic Constants and Calculated Aggregate Properties (MIT Press, Cambridge, MA, 1977)
Ref. 2.4 http://www.webelements.com/nickel/physics.html
Ref. 2.5 R. J. Birgenau, J. Cordes, G. Dolling, and A. D. B. Woods, "Normal Modes of vibration of Nickel", Phys. Rev. 136 A1359 (1964).
Ref. 2.6 Ab initio calculation in the present work. (spin unpolarized).
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.
Thermal expansion coefficient based on quasiharmonic approximation
Elastic Constants
Ref. 4.1 G. Simons and H. Wang, Single Crystal Elastic Constants and Calculated Aggregate Properties (MIT Press, Cambridge, MA, 1977)
Phonon Dispersion Curves
Ref. 5.1 PWSCF calculation. Ultrasoft pseudopotential (Ni.pbe-nd-rrkjus.UPF) has been used, with a kinetic energy cutoff ecutwfc = 27.0 Ry. Kpoint selection: 11x11x11.
Ref. 5.2 R. J. Birgenau, J. Cordes, G. Dolling, and A. D. B. Woods, "Normal Modes of vibration of Nickel", Phys. Rev. 136 A1359 (1964).
Ref. 5.3 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)
Crystal Structures
Generalized Stacking Fault Energy
Stacking fault along [101] and [121] directions
Nickel 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, Ni)
Comparison of ab intio and EAM calculations along the Bain path
Surface Relaxation
Liquid Structure
Liquid density: EAM vs. experiment
Ref. 8.1 http://en.wikipedia.org/wiki/Nickel
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
Ref. 9.1 P. Protopapas, H.C. Andersen, and N.A.D. Parlee, Theory of transport in liquid metals. I. Calculation of self-diffusion coefficients, J. Chem. Phys. 59, 15 (1973)
Ref. 9.2 F.J. Cherne, M.I. Baskes, P.A. Deymier, Properties of liquid nickel: A critical comparison of EAM and MEAM calculations, Phys. Rev. B 65, 024209 (2002)
Ref. 9.3 S. M. Chathoth, A. Meyer, M.M. Koza, and F. Juranyi, Atomic diffusion in liquid Ni, NiP, PdNiP, and PdNiCuP alloys, Appl. Phys. Lett. 85, 4881 (2004)
Diffusivity based on the Green-Kubo relation