Diffusion coefficients of multi-principal element alloys from first-principles

Vacancy-mediated diffusion in multi-principal element alloys (MPEAs) remains poorly understood. Existing computational methods face challenges in connecting electronic structure to macroscopic transport coefficients due to the large number of chemical elements. To address this, we introduce the embedded local cluster expansion, which bridges first-principles calculations with kinetic Monte Carlo simulations to compute the matrix of multicomponent diffusion coefficients. Applying this approach to refractory MPEAs in the V-Cr-Nb-Mo-Ta-W system, we evaluate the complete mobility and diffusion tensors of a six-component alloy at finite temperatures. This repository contains the data required to reproduce our results and a full description of the files is found in files_description.md.