Calculation of diffusion coefficient of liquid less simple metals

Diffusion coefficient of liquid less simple metals has been studied using linear trajectory (LT) and small-step (SS) diffusion theories of liquid metals with Carnahan–Stirling (CS) approximation. Friction coefficients, the key ingredients of this study, are calculated using effective pair potentials, v(r), and static structure factors, S(q). For v(r), Brettonet–Silbert pseudopotential model has been chosen whereas for S(q), both variational modified hypernetted chain (VMHNC) integral equation and linearized Weeks–Chandler–Andersen (LWCA) perturbation theory have been employed. Calculated friction coefficients are found comparable to the available simulated data. Inclusion of CS approximation increases the value of friction coefficient obtained from hard part which dominates over rest of the coefficients. Applied LWCA theory provides slightly larger values of diffusion coefficients than those obtained from VMHNC. Comparing with literature values, calculated results suggest that the combination of LWCA theory along with LT and SS theories with CS approximation is excellent for calculation of diffusion coefficient. •VMHNC & LWCA theory with BS model can explain atomic diffusion of studied metals.•LT, SS & HS theories for atomic diffusion with CS approximation are found successful.•Hard part of the potential dominates over those of the soft and mixing parts.•Structures of LWCA theory provide excellent result for diffusion than those of VMHNC.