Modeling Diffusion in Functional Materials: From Density Functional Theory to Artificial Intelligence
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DOI: 10.1002/adfm.201900778
Abstract: Diffusion describes the stochastic motion of particles and is often a key factor in determining the functionality of materials. Modeling diffusion of atoms can be very challenging for heterogeneous systems with high energy barriers. In… read more here.
Keywords: theory; density functional; diffusion; modeling diffusion ... See more keywords