Diffusion processes

Atomic Cluster Expansion (ACE) and the GRACE framework redefine the simulation of mass transport by combining the accuracy of quantum mechanics with the computational efficiency required to sample long timescales. Unlike traditional potentials that struggle with the subtle energy barriers governing hopping mechanisms, our models precisely capture the energetics of both bulk self-diffusion and accelerated transport along defects such as dislocations and grain boundaries. This capability is particularly transformative for modeling small interstitial elements like hydrogen and oxygen. By accurately resolving their interaction with local strain fields and trapping sites, ACE/GRACE enables reliable predictions of critical phenomena ranging from oxidation kinetics to hydrogen embrittlement in complex alloys.