Abstract
The precipitation mechanism of nano-sized and micro-sized Mg2Ni particles during hydrogen-induced decomposition of 18R-type long period stacking ordered phase is investigated. Nano-sized Mg2Ni particles adhere to YH2 particles inside grains, while micro-sized Mg2Ni particles form at grain boundaries due to the segregation of Ni atoms. The interface energies are predicted to be 1.108–1.263 J/m2 for Mg/Mg2Ni, 1.389 J/m2 for YH2/Mg2Ni, and 1.536 J/m2 for YH2/Mg, indicating that the adhesion of nano-sized Mg2Ni to YH2 reduces the total energy of the system. The negative segregation energy of −0.194 eV proves that the segregation of Ni atoms is energetically favorable.
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