Paper published in Acta Materialia

Our paper has been published in Acta Materialia (Vol. 288, 2025, 120788):

Xuezhou Wang, Chunan Li†, Yijiang Xu, and Yanjun Li. "Revisiting the vacancy diffusion behavior under the influence of solute trapping in dilute alloys." Acta Materialia 288 (2025) 120788.

This work revisits the classical theory of vacancy diffusion in dilute alloys by combining DFT-computed migration barriers, kinetic Monte Carlo simulations, and a physics-based analytical model. We show that solute trapping effects cause a systematic deviation from classical predictions, and derive a corrected expression for the effective vacancy diffusivity as a function of solute concentration and temperature.