Sr

EAM Potential: Sr.lammps.eam

    Other formats

        imd    dl_poly    xmd    gulp    sold    plot     

    Old versions

        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

    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).

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)