Static and Dynamic properties of elemental liquid Ni, Co and Hg: An orbital free ab-initio molecular dynamic study
Abu Zafur Ziauddin Ahmed (University of Dhaka), Mohammad Riazuddin Molla (University of Dhaka), Golam Mohammad Bhuiyan (University of Dhaka)
Complex Fluids: Suspensions, Emulsions, and Gels
Wed 10:45 - 12:15
Barus-Holley 160
Orbital free ab-initio molecular dynamics (OF-AIMD) simulation has been performed to study the several static and dynamic properties of liquid Ni, Co and Hg thermodynamic state defined through number density (r) at fixed temperature 1773K, 1823K and 293K respectively. The simulation has been done by using the density functional theory (DFT) of Hohenberg and Kohn. External non-Coulombic interaction on electron is being calculated through a local pseudopotential prescribed by Bhuiyan et. al. While the exchange and correlation energy is described within the local density approximation (LDA). Static structure factor, S(q), pair distribution function, g(r), coordination number, isothermal compressibility, T form the long wavelength limit of S(q) are studied as static properties . And single particle and collective dynamics are studied through dynamic structure factor, sound velocity, diffusion coefficient and shear viscosity. The results obtained from simulation are found to be good in agreement with available experimental data and others calculation.