Sr

EAM Potential: Sr.lammps.eam

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imd dl_poly xmd gulp sold plot

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1

Properties Predicted by EAM

Ref. 2.1 J. Donohue, The Structure of the Elements (Wiley, New York, 1974)

Ref. 2.2 http://www.webelements.com/strontium/crystal_structure.html

Ref. 2.3 C. Kittel, Introduction to Solid State Physics (Wiley, New York, 2004)

Ref. 2.4 U. Buchenau, M. Heiroth, H.R. Schober, J. Evers and G. Oehlinger, Lattice Dynamics of Strontium and Barium, Phys. Rev. B 30, 3502 (1984)

Ref. 2.5 J. E. Hearn, R. L. Johnston, S. Leoni and J. N. Murrell, Global Potentials for Calcium and Strontium Solids,

J. Chem. Soc., Faraday Trans. 92, 425-432. (1996)

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

Ref. 2.7 H.L. Skriver, Calculated Structural Phase Transitions in the Alkaline Earth Metals, Phys. Rev. Lett., 49, 1768 (1982)

Ref. 2.8 Ab initio calculation in the present work.

Ref. 2.9 MD simulation using the two-phase equilibrium method.

Lattice Dynamics

Lattice constants as a function of temperature

Elastic Constants

Ref. 4.1 U. Buchenau, M. Heiroth, H.R. Schober, J. Evers and G. Oehlinger, Lattice Dynamics of Strontium and Barium, Phys. Rev. B 30, 3502 (1984)

Phonon Dispersion Curves

Ref. 5.1 U. Buchenau, M. Heiroth, H.R. Schober, J. Evers and G. Oehlinger, Lattice Dynamics of Strontium and Barium, Phys. Rev. B30, 3502 (1984)

Crystal Structures

Generalized Stacking Fault Energy

Stacking fault along [101] and [121] directions

Strontium {111} gamma surface evaluated with the EAM potential

Comparison of ab initio and EAM calculations of SF energies (F.C.C. Sr, a = 6.06 Å)

Deformation Path

The Bain path

fcc: c/a = 1.0

bcc: c/a = 0.707

Comparison of ab intio and EAM calculations along the Bain path

Surface Relaxation

Liquid Structure

Liquid density: EAM vs. experiment

Ref. 8.1 S. Hiemstra, D. Prins, G. Gabrielse and J. B. Van Zytveld, Densities of liquid metals: calcium, strontium, barium, Physics and Chemistry of Liquids, 6, 271 (1977)

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

Pair correlation functions

Structure factors

Comparison between experimental structure factors and EAM calculations

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

Sr