Abstract
An equilibrium Monte Carlo simulation capable of treating superabundant vacancy formation and ordering in metal-hydrogen systems $(M\text{\ensuremath{-}}\mathrm{H})$ is developed. It combines lattice site occupations and continuous degrees of freedom which enables one to perform insertion/removal moves and hydrogen-vacancy cluster moves while the position of the particles are sampled. The bulk phase diagram in $({\ensuremath{\mu}}_{M},{N}_{\mathrm{H}},V,T)$ ensemble is estimated for concentrations lower than 1 at. %. Within the framework of an EAM Al-H potential, ordering of superabundant vacancies in the shape of chains and platelets is reported at room temperature.
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