J K Baria
Articles written in Pramana – Journal of Physics
Volume 75 Issue 4 October 2010 pp 737-748 Research Articles
Molecular dynamics of liquid alkaline-earth metals near the melting point
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.
Volume 97, 2023
Continuous Article Publishing mode
Click here for Editorial Note on CAP Mode