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

作者：Baria J K^*; Jani A R

来源：Pramana - Journal of Physics, 2010, 75(4): 737-748.

• Molecular dynamics
• pair distribution function
• structure factor
• binding energy
• velocity autocorrelation function

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 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.

• 出版日期2010-10