First-principles study of helium migration in stishovite in the Earth's mantle
The migration mechanisms of helium (He) in anhydrous and hydrous stishovite under Earth's mantle conditions are studied using density functional theory (DFT) and climbing image nudged elastic band (CI-NEB) transition state calculations. In anhydrous stishovite, He diffusion is constrained to the structurally unobstruct...