Size and interaction dependent solute diffusion in a dilute body centered cubic solid solution

TL;DR

This study uses molecular dynamics simulations to reveal two distinct size-dependent maxima in solute diffusivity within a BCC solid solution, highlighting the influence of solute size, interaction, and lattice vibrations on diffusion behavior.

Contribution

First identification of twin maxima in solute diffusivity in a BCC solid solution, analyzing the effects of host flexibility and solute-solvent interactions on diffusion.

Findings

Diffusivity peaks at two specific solute sizes.

Lattice vibrations reduce the size at which maxima occur.

Higher diffusivity correlates with lower activation energy.

Abstract

We report results of molecular dynamics simulations to understand the role of solute and solute-solvent interaction on solute diffusivity in a solid solution within a body centered cubic solid when the solute size is significantly smaller than the size of the solvent atom. Results show that diffusivity is maximum for two specific sizes of the solute atom. This is the first time that twin maxima have been found. The solute with diffusivity maxima are larger in case of rigid host as compared to flexible host. This suggests that the effect of lattice vibrations is to decrease the size at which the maximum is seen. For one of the $\epsilon_{uv}$ where two diffusivity maxima have been observed, we have analyzed various properties to understand the anomalous diffusion behavior. It is characterized by a lower activation energy, lower backscattering in the velocity autocorrelation function, lower mean square force, single exponential decay of the intermediate scattering function and monotonic dependence on $k$ of the $\Delta \omega/2Dk^2$ where $\Delta \omega$ is the fwhm of the self part of the dynamic structure factor. Among the two solute atoms at the anomalous maxima, the solute with higher diffusivity has lower activation energy.