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Snapshots of the system at different stages of simulation. Only the shells of the three AlNPs are shown. Aluminum atoms in the outer (left and right) AlNPs are shown in yellow, oxygen atoms in outer AlNPs are in red, aluminum atoms in the central AlNP are in green, and oxygen atoms in the central AlNP are shown in blue. Penetration into the central AlNP is observed, and the system forms an ellipsoidal aggregate by 1 ns.
Linear temperature profile. Heat flows from the outer AlNPs to the central AlNP through the zones of contact. The core of the central AlNP is the last region to be heated.
Temperature gradient (dT/dt) (blue) and the number of ejections from the alumina shell (red) in (a) left and (b) central AlNPs. The temperature gradient curve corresponds to the axis on the left while the ejections curve corresponds to the axis on the right. The vertical dashed lines delineate different reaction stages. The onset of stage III, in both the cases, coincides with the beginning of ejections of atoms form the shell.
(a) Penetration of outer atoms into the central AlNP, (b) Position of oxidation front vs. time, and (c) Reaction heat generated inside central AlNP.
(a) Speed of oxidation front inside the central AlNP. (b) Cross-section of the system showing the oxidation front (dashed curve) inside the central ANP.
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