Structural and dynamic properties of liquid alkali metals: molecular dynamics

Molecular dynamics of liquid alkali metals near melting temperature

“…In general, the previously studied methods [2][3][4][5][6][7][8][9][10][11] for the calculation of g(r) and S(q) shows either the deviation in their peaks (maxima and minima) or the substantial shift towards at large q values, while our calculation of g(r) and S(q) which are performed with 2048 particles for Li, Na, K, Rb, and Cs show slight overestimation of the height of the first peak only in reference to the experimental values of Waseda [23] except these, our present findings are excellent even for large q values. Our calculations of g(r) and S(q) are far superior to the previous calculations [2][3][4][5][6][7][8][9][10][11] and hence shows the capability of the pseudopotential used to reproduce the structural properties very well for liquid alkali metals. Moreover, the calculated values of first and second peak position of g(r), S(q), with their magnitude and coordination number agree very well with the experimental findings of Waseda [23] for Li, Na, K, Rb, and Cs except the height of the first peak of g(r), and S(q).…”

“…Previously, many authors have calculated structural and thermodynamic properties of liquid alkali metals [2][3][4][5][6][7][8][9][10][11] using different techniques. In general, the previously studied methods [2][3][4][5][6][7][8][9][10][11] for the calculation of g(r) and S(q) shows either the deviation in their peaks (maxima and minima) or the substantial shift towards at large q values, while our calculation of g(r) and S(q) which are performed with 2048 particles for Li, Na, K, Rb, and Cs show slight overestimation of the height of the first peak only in reference to the experimental values of Waseda [23] except these, our present findings are excellent even for large q values.…”

“…On the other hand the relative simplicity of the electronic structure of these metals confers on them the status of an ideal benchmark for models and theories to calculate various static and dynamic properties of liquid alkali metals [2][3][4][5][6][7][8][9][10][11].…”

Molecular dynamic simulation study of molten cesium

“…The knowledge of diffusivities plays an important role in the investigation of liquid metals and fluids. Numerous experimental and theoretical diffusion coefficient data exist near melting point of Cs 13,14,16,18 and a few studies of liquid metals have been carried out at high temperature. 29,52,53 However, for temperature and pressure ranges considered here, there is no reported diffusion coefficient for Cs fluid.…”

“…16,17 Also, MD simulations have been performed to calculate the structural and transport properties of liquid alkali metals by using reformed Morse potential near the melting point. 18 The embedded atom method potentials have been calculated for the alkali metals along the melting line of the metal and the discrepancy between the simulated energy, and the actual energy of the metal at high temperatures has been discussed. 19 Recently, thermodynamic quantities of the alkali metals 20 and their cluster size distributions 21 have been studied based on the static crystalline properties and using ab initio potential respectively.Gupta proposed a semi-empirical potential to study the metallic fluids by molecular dynamics.…”