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

Pramana

J K Baria1¹  A R Jani² 

[1] Department of Physics, V.P. & R.P.T.P. Science College, Vallabh Vidyanagar 388 120, India$$;Department of Physics, Sardar Patel University, Vallabh Vidyanagar 388 120, India$$

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

DOI  :  

学科分类：物理（综合）

来源: Indian Academy of Sciences

【 摘 要 】

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.

【 授权许可】

Unknown