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Atomic Transport in Liquid Aluminum Using a New Pseudopotential

A newly proposed pseudopotential has been put forwardwith a novel scheme of determining potential parameters. Based on the criteria that the (i) potential and its first derivative are continuous at the core radius,(ii) exponential decay of columbic tail outside the core and, (iii) non-singular character with finite derivative at r→0; a pseudopotential is designed. Of the total five parameters, only two parameters are independently tuned to cohesive properties at ambient (T = 0 K and zero-pressure) condition, while the remaining three parameters are computed consistently following above mentioned criteria. However in the present study, we have examined the atomic transport properties of liquid phase for the case of aluminum. Results for velocity autocorrelation function (VACF), cosine power spectrum and mean square displacement are evaluated and compared with available MD results. From the computed results for diffusion co-efficient at various temperatures, activation energy is also calculated. Good agreement for diffusion co-efficient and activation energy with experimental findings confirm the transferability of pseudopotential even in the liquid phase.