Ce (trivalent)

See this site for tetravalent Cerium ( itinerant f electrons)

EAM Potential: Ce3.lammps.eam

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imd dl_poly xmd gulp plot

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1

Properties Predicted by EAM

Ref. 2.1 D. C. Koskenmaki and K. A. Gschneidner, Jr., in Handbook on the physics and chemistry of rare earths: Metals, edited by K. A. Gschneidner, Jr. and L. Eyring (North-Holland Physics Publishing, Amsterdam, 1981), Vol. 1, Chap. 4.

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

Ref. 2.3 C. Stassis, T. Gould, O.D. Mcmasters, K.A. Gschneidner Jr. and R.M. Nicklow, Lattice and spin dynamics of gamma-Ce, Phys. Rev. B 19 5476 (1979)

Ref. 2.4 http://www.webelements.com/cerium/physics.html

Lattice Dynamics

Lattice constants as a function of temperature

Thermal expansion coefficient based on quasiharmonic approximation

Elastic Constants

Ref. 4.1 C. Stassis, T. Gould, O.D. Mcmasters, K.A. Gschneidner Jr. and R.M. Nicklow, Lattice and spin dynamics of gamma-Ce, Phys. Rev. B 19 5476 (1979)

Phonon Dispersion Curves

Ref. 5.1 C. Stassis, T. Gould, O.D. Mcmasters, K.A. Gschneidner Jr. and R.M. Nicklow, Lattice and spin dynamics of gamma-Ce, Phys. Rev. B 19 5476 (1979)

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. Ce, a = 5.161 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, Trivalent Ce )

Comparison of ab intio and EAM calculations along the Bain path

Surface Relaxation

Liquid Structure

Liquid density: EAM vs. experiment

Ref: 8.1 C.L. Yaws, Liquid Density of the Elements, Chemical Engineering (2007) 114, pp 44-46

Ref: 8.2 http://en.wikipedia.org/wiki/Cerium ( 6.55 g/cm^3 near the melting point).

Ref: 8.3 http://www.knowledgedoor.com/2/elements_handbook/density.html (6.680 g/ml)

Ref. 8.4 T. Ishikawa, J.T. Okada, J.Li, P. Paradis and Y. Watanabe, Thermophysical Properties of Liquid and Supercooled Rare Earth Elements Measured by an Electrostatic Levitator, JAXA Research and Development Report (2009). (6.409 g/cm3 at temperature range 1040K - 1190 K). J. Li, T. Ishikawa J. T. Okada, et al., Noncontact thermophysical property measurement of liquid cerium by electrostatic levitation, J. Mater. Res., 24 (2009) 2449.

Ref. 8.5 W.G. Rohr, The liquid densitities of Cerium and neodymium metals, J. Less-Comm. Metals, 10 (1966) 389. ρ = [6.930 − (2.27 × 10−4)(°K)] ± 0.027 g/cm3

Pair correlation functions

Structure factors

Comparison of experimental structure factors and EAM calculations

Note: A gaussain damping factor,

(gamma = 0.310), was applied to calculate the structure factors of Ce.

Ref. 8.3. Y. Waseda, The Structure of Non-Crystalline Materials (McGraw-Hill, New York, 1980).

Ref. 8.4. R. Bellissent and G. Tourand, Neutron Diffraction Study of the Structure of Liquid Cerium and Praseodymium, J. Phys. France 36, 97 (1975)

Liquid Dynamics

Diffusivity based on the Einstein relation

Ref. 9.1. A.V. Gorshkov, Correlations of the self-diffusion coefficients and viscosity of elemental melts with properties of elements, Inorganic Materials, 2, 218 (2000) Doi: 10.1007/BF02758020