Ir
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imd dl_poly xmd gulp plot
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1
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
fcc: c/a = 1.0
bcc: c/a = 0.707
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)
