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Study of the Decomposition Processes of (0001)AlN in a Hydrogen Atmosphere

The decomposition processes of AlN from its surface in a hydrogen atmosphere were studied using the ab initio calculation method based on the density functional theory. The activation energies of Al- and N-atoms desorption from (0001)AlN surface were calculated. It was found that Al-atoms desorb from (0001)AlN surface as AlH molecules, and N-atoms as NH3 molecules. Desorption of AlH molecules is a rate limiting reaction which conforms well with experimental data.