Stability of vacancy-hydrogen clusters in nickel from first-principles calculations


The interactions of hydrogen (H) atoms with vacancies are investigated by means of ab initio calculations. The lowest segregation energies are 0.27 and 0.41 eV at single vacancies and divacancies, respectively. These values are in excellent agreement with those corresponding to the two characteristic peaks of the thermal desorption spectra. The microscopic… (More)


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