Molecular Dynamics Simulations of Diffusivity in an Atomic Scale Diffusion Multiple

Accurate measurement of diffusivity is critical for several diffusion-controlled materials phenomena ranging from creep to oxidation. Experimental measurements of diffusion coefficients are expensive and time-intensive, especially while using diffusion couples. To an extent, the measurements are expediated using diffusion multiples. Ab-initio methods, within the framework of the Nudged-Elastic Band method as well as Molecular Dynamics (MD) can be employed for modeling diffusion. However, the traditional diffusion couple approach makes this time-consuming as well. Here, we adopt classical MD for creating an experimental analogue of diffusion multiples and demonstrate the concept using a ternary diffusion multiple consisting of Ti, Ni and V and assess the interdiffusion coefficients across Ti-Ni, Ti-V and Ni-V interfaces.