Yb

EAM Potential: Pb.lammps.eam

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Properties Predicted by EAM

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

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

Ref. 2.3    N. Singh and S.P. Singh, Phonon Spectra and Isothermal Elastic Constants for f-shell Metals: A dynamical Treatment, Phys. Rev. B 42, 1652 (1990)

Ref. 2.4    C. Stassis, C.K. Loong, C. Theisen, and R.M. Nicklow, Lattice Dynamics of fcc Yb, Phys. Rev. B 26, 4106 (1982)

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. Bandopadhyay and K.P. Gupta, Cryogenics 18, 54 (1978)

    Elastic Constants

     Ref.     N. Singh and S.P. Singh, Phonon Spectra and Isothermal Elastic Constants for f-shell Metals: A dynamical Treatment, Phys. Rev. B 42, 1652 (1990)

    Phonon Dispersion Curves

Ref. 5.1     C. Stassis, C.K. Loong, C. Theisen, and R.M. Nicklow, Lattice Dynamics of fcc Yb, Phys. Rev. B 26, 4106 (1982)

Crystal Structures

Generalized Stacking Fault Energy

    Stacking fault along [101] and [121] directions

    Ytterbium gamma surface evaluated with the EAM potential    

    Comparison of ab initio and EAM calculations of SF energies (F.C.C. Yb, a = 5.485 Å)

Deformation Path

    The Bain path

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

    Comparison of ab intio and EAM calculations along the Bain path

Surface Relaxation 

Liquid Structure

    Liquid density: EAM vs. experiment

Ref: M.J. Assael, et al., Reference data for the density and viscosity of liquid aluminum and liquid iron. Journal of Physical and Chemical Reference Data, 35, (1), 285-300 (2006) (doi:10.1063/1.2149380)

    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).

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)