Ir

EAM Potential: Ir.lammps.eam

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Properties Predicted by EAM

Ref. 2.1     http://www.webelements.com/iridium/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    R. Heid, K-P Bohnen, K. Felix, K. M. Ho and W. Reichardt, Ab initio phonon dynamics of Iridium, J. Phys. Cond. Matter 10, 7967 (1998)

Ref. 2.6    E.A. Brandes and G.B. Brook, Smithells Metals References Book (7th edition, Oxford, Butterworth-Heinemann)

Ref. 2.7    M.J. Cawkwell., D. Nguyen-Manh, D. G. Pettifor and V. Vitek.., Construction, assessment, and

application of a bond-order potential for iridium, Phys. Rev. B 73, 064104 (2006) 

Ref. 2.8    F. R. de Boer, R. Boom, W. C. M. Mattens, A. R. Miedema, and A. K. Niessen, Cohesion

in Metals (North-Holland, Amsterdam, 1988), Vol. 1. 

Ref. 2.9    D. A. Papaconstantopoulos and M. J. Mehl, Realistic Tight-Binding Methodologies

Ref. 2.10   Y.N. Gornostyrev, M.I. Katsnelson, N.I. Medvedeva, O.N. Mryasov, A.J. Freeman, and A.V. Trefilov, Peculiarities of defect structure and mechanical properties of iridium: Results of ab initio electronic structure calculations, Phys. Rev. B 62, 7803 (2000)

Ref. 2.11

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. 3.3   Y. Cerenius and L. Dubrovinskey,  Compressibility measurements on iridium, J. Alloys and Comp. 306, 23, 26 (2000)

        Ref. 3.4  H. Cynn, J. E. Klepeis, Choong-Shik Yoo, and D.  A. Young, Osmium has the Lowest Experimentally Determined Compressibility, Phys. Rev. Lett. 88, 135701 (2002) 

        Ref. 3.5    H. P. Singh, Acta Crystallogr. Sect. A 24, 469 (1968) 

    Phonon Dispersion Curves

Ref. 3.6      PWSCF calculation. Ultrasoft pseudopotential (Ir.pbe-n-rrkjus.UPF) has been used, with a kinetic energy cutoff ecutwfc = 45.0 Ry. Kpoint selection: 11x11x11. Energy minimization of fcc Ir yields a lattice parameter of a = 3.844 Å corresponding to the lowest binding energy. 

Ref. 3.7     R. Heid, K-P Bohnen, K. Felix, K. M. Ho and W. Reichardt, Ab initio phonon dynamics of Iridium, J. Phys. Cond. Matter 10, 7967 (1998)

Crystal Structures

Generalized Stacking Fault Energy

    Stacking fault along [101] and [121] directions

    Iridium gamma surface evaluated with the EAM potential

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

Deformation Path

    The Bain path

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

    Comparison of ab intio and EAM calculations along the Bain path

Surface Relaxation 

Liquid Structure

    Liquid density: EAM vs. experiment

Ref: 8.1    T. Ishikawa, P.-F. Paradis,1 R. Fujii, Y. Saita, and S. Yoda,  Thermophysical Property Measurements of Liquid

and Supercooled Iridium by Containerless Methods, International Journal of Thermophysics, 26, 893 (2005)

Ref: 8.2    http://en.wikipedia.org/wiki/Iridium

    Pair correlation functions

    Structure factors

    Comparison of experimental structure factors and EAM calculations      

    N/A

Liquid Dynamics

    Diffusivity based on the Einstein relation

    Diffusivity based on the Green-Kubo relation

    van Hove self-correlation functions at different temperatures

    Intermediate scattering functions F(q,t)  and dynamic structure factors S(q,w)