Pt

EAM Potential: Pt.lammps.eam

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1

Properties Predicted by EAM

Ref. 2.1 http://www.webelements.com/platinum/crystal_structure.html

Ref. 2.2 C. Kittel, Introduction to Solid State Physics (Wiley, New York, 2004)

Ref. 2.3 G. Simons and H. Wang, Single Crystal Elastic Constants and Calculated Aggregate Properties (MIT Press, Cambridge,MA, 1977)

Ref. 2.4 D.H. Dutton, B.N. Brockhouse, and A.P. Miller, Crystal Dynamics of Platinum by Inelastic Neutron Scattering, Can. J. Phys. 50, 2915 (1972)

Ref. 2.5 R.M. Emrick, The formation volume and energy of single vacancies in platinum, J. Phys. F: Met. Phys. 12 1327 (1982)

Ref. 2.6 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. 2.7 S. M. Foiles, M. I. Baskes, and M. S. Daw, Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys, Phys. Rev. B33, 7983 (1986)

Ref. 2.8 http://www.platinummetalsreview.com/jmpgm/ (A.S.Darling. Journal of the Institute of Metals. 1966)

Ref. 2.9 ab initio calculation (vasp) in the present work. paw_gga, [Kr]s1d9, encut=278.8 eV.

Ref. 2.10 N. M. Rosengaard and H. L. Skriver, Phys. Rev. B 47, 12 865 (1993).

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. 3.2 G. Simons and H. Wang, Single Crystal Elastic Constants and Calculated Aggregate Properties (MIT Press, Cambridge,MA, 1977)

Pressure-volume equation of state

Ref. 3.4 M. Yokoo, M. Kawai, K.G. Nakamura, K. Kondo, Y. Tange, and T. Tsuchiya, Ultrahigh-pressure scales for gold and platinum at pressures up to 550 GPa, Phys. Rev. B 80, 104114 (2009)

Ref. 3.5 A. Dewaele, P. Loubeyre and M. Mezouar, Equations of state of six metals above 94 GPa, Phys. Rev. B 70, 094112 (2004)

Ref. 3.6 S. P. Marsh, LASL Shock Hugoniot Data .University of California Press, Berkeley, California, 1980..

Ref. 3.7 N. C. Holmes, J. A. Moriarty, G. R. Gathers, and W. J. Nellis, The equation of state of platinum to 660 GPa (6.6 Mbar), J. Appl. Phys. 66, 2962 (.1989.).

Phonon Dispersion Curves

Ref. 3.8 PWSCF calculation. Ultrasoft pseudopotential (Pt.pbe-nd-rrkjus.UPF ) has been used, with a kinetic energy cutoff ecutwfc = 45.0 Ry. Kpoint selection: 11x11x11. Energy minimization of fcc Pt yields a lattice parameter of a = 3.925 Å corresponding to the lowest binding energy.

Ref. 3.9 D.H. Dutton, B.N. Brockhouse, and A.P. Miller, Crystal Dynamics of Platinum by Inelastic Neutron Scattering, Can. J. Phys. 50, 2915 (1972)

Crystal Structures

Generalized Stacking Fault Energy

Stacking fault along [101] and [121] directions

Platinum {111} gamma surface evaluated with the EAM potential

Comparison of ab initio and EAM calculations of SF energies (F.C.C. Pt )

Deformation Path

The Bain path

fcc: c/a = 1.0

bcc: c/a = 0.707

Engergy contours along the Bain deformation path (EAM calculations, Platinum )

Comparison between ab intio and EAM calculations along the Bain path

Surface Relaxation

Liquid Structure

Liquid density: EAM vs. experiment

Ref: T.Ishikawa, P. Paradis and N. Koike, Non-contact Thermophysical Property Measurements of Liquid and Supercooled Platinum, Jap. J. Appl. Phys. 45, 1719 (2006)

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).

Pt