Abstract
The sintering of nickel in the nickel and yttria-stabilized zirconia (YSZ) anode of a solid oxide full cell (SOFC) is investigated by molecular dynamics (MD) simulation. Low values of the work of separation (up to 500 mJ/m^2) between nickel and YSZ allows sliding of nickel nanoparticles. The sliding is significantly hindered when the work of separation increases up to 2500 mJ/m^2, which implies that the Ni surface diffusion and Ni(OH)_2 vaporization-deposition are supposed to be the main sintering mechanisms. Our MD simulations employing the reactive force field (ReaxFF) method indicate the possibility of the Ni(OH)_2 vaporization-deposition.
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