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cond-mat.mtrl-sci2020
Quantum driven proton diffusion in brucite-like minerals under high pressure
Sofiane Schaack, Philippe Depondt, Simon Huppert +1
We investigate the elementary steps at the microscopic level for proton diffusion in brucite under high pressure, which results from a complex interplay between two processes: the…
cond-mat.mtrl-sci2017
Thermal and nuclear quantum effects in the hydrogen bond dynamical symmetrization phase transition of delta-AlOOH
Yael Bronstein, Philippe Depondt, Fabio Finocchi
We conducted ab initio molecular dynamics simulations of the delta phase of the hydrous mineral AlOOH at ambient temperature and high pressure. Nuclear quantum effects were include…