Atomistic simulation of the surface structure of wollastonite

Atomistic simulation techniques have been used to calculate the surface structure and stability of wollastonite crystal. Seven predominant surfaces have been modelled and their calculated surface energy corresponds well with their morphological domination. The surface energy, hydration energy and reaction energy values indicate wollastonite surfaces stabilized to great extent by adsorbing water in dissociated form. The Ca2+ replacement from the first few layers of the surface is found to be energetically more favourable, elucidating high dissolution phenomena of wollastonite mineral.