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EAM Potential: Ni.lammps.eam

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imd dl_poly xmd gulp plot

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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.

Ref. 3.2 J.W. Edwards, R. Speiser and H. L. Johnston, High Temperature Structure and Thermal Expansion of Some Metals as Determined

by X-Ray Diffraction Data. I. Platinum, Tantalum, Niobium, and Molybdenum, J. Appl. Phys. 22, 424 (1951)

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/Niobium

Ref. 8.2 P.F. Paradis and S. Yoda, Non-contact measurements of thermophysical properties of niobium at high temperature,

Journal of Materials Science, 36, 5125 (2001)

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)

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