General model for the kinetics of solute diffusion at solid-solid interfaces

Solute diffusion through solid-solid interfaces is paramount to many physical processes. From a modeling point of view, the discontinuities in energy landscape at sharp interface represent difficulties predicting solute that, date, have not been solved consistent manner across length scales. Using an explicit finite volume method, this work first derive numerical solutions equations continuum level while including discrete variations bicrystal interface. An atomic jump equation with atomistic descriptions derived and scaled up into compendium model interfaces: monolayer barriers, interfacial traps, multilayered heterogeneous interfaces. These can track segregation behavior long-range effects. We perform simulations data for hydrogen structural metals, relevance assessment embrittlement phenomenon, defects electronic devices. The approach developed represents advancement mathematical treatment important bridge between macroscopic diffusion, potential applications variety fields materials science physics.