Capturing H diffusion in silicates by means of vibrational spectroscopy
The diffusion of atoms in solids is a highly dynamic process. But its timescales are oftentimes so short that it is hard to capture it experimentally and follow it as it unfolds. But the trajectories of atoms are easy to track in molecular-dynamics simulations.
Here we propose to realize a follow-up study of the diffusion of H in transition zone silicates. We will use the previously computed trajectories and calculate the Raman spectra and the elastic tensors during the actual diffusion of H in ringwoodite. With the theoretical Raman spectra, we will offer the key for possibly mapping diffusion in later femtosecond lab experiments. With the theoretical elasticity, we will shed light on the softening of minerals during diffusion.
Vibrational spectroscopy; interpretation of Raman and infrared spectra; calculations of Raman spectra; calculations of elastic properties; interpretation of elastic data.