• Molecular dynamics of liquid alkaline-earth metals near the melting point

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      https://www.ias.ac.in/article/fulltext/pram/075/04/0737-0748

    • Keywords

       

      Molecular dynamics; pair distribution function; structure factor; binding energy; velocity autocorrelation function.

    • Abstract

       

      Results of the studies of the properties like binding energy, the pair distribution function $g(r)$, the structure factor $S(q)$, specific heat at constant volume, velocity autocorrelation function (VACF), radial distribution function, self-diffusion coefficient and coordination number of alkaline-earth metals (Be, Mg, Ca, Sr and Ba) near melting point using molecular dynamics (MD) simulation technique using a pseudopotential proposed by us are presented in this article. Good agreement with the experiment is achieved for the binding energy, pair distribution function and structure factor, and these results compare favourably with the results obtained by other such calculations, showing the transferability of the pseudopotential used from solid to liquid environment in the case of alkaline-earth metals.

    • Author Affiliations

       

      J K Baria1 A R Jani2

      1. Department of Physics, V.P. & R.P.T.P. Science College, Vallabh Vidyanagar 388 120, India
      2. Department of Physics, Sardar Patel University, Vallabh Vidyanagar 388 120, India
    • Dates

       
  • Pramana – Journal of Physics | News

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