Yb

EAM Potential: Pb.lammps.eam

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1

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

fcc: c/a = 1.0

bcc: c/a = 0.707

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).

Yb