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The structure of CaSO4 nanorods -- the precursor of gypsum
Tomasz M. Stawski, Alexander E. S. Van Driessche, Rogier Besselink +4
Understanding the gypsum (CaSO4.2H2O) formation pathway from aqueous solution has been the subject of intensive research in the past years. This interest stems from the fact that g…
Reactive Force Field for Proton Diffusion in BaZrO3 using an empirical valence bond approach
Paolo Raiteri, Julian D. Gale, Giovanni Bussi
A new reactive force field to describe proton diffusion within the solid-oxide fuel cell material BaZrO3 has been derived. Using a quantum mechanical potential energy surface, the…
Anisotropy of Earth's D" layer and stacking faults in the MgSiO3 post-perovskite phase
A. R. Oganov, R. Martonak, A. Laio +2
The post-perovskite phase of (Mg,Fe)SiO3 is believed to be the main mineral phase of the Earth's lowermost mantle (the D" layer). Its properties explain numerous geophysical observ…
Simulation of structural phase transitions by metadynamics
R. Martonak, A. Laio, M. Bernasconi +3
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various k…