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Fast reaction mechanism of a core(Al)-shell nanoparticle in oxygen
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Image of FIG. 1.
FIG. 1.

(a) Initial setup of the system consisting of a single core-shell nanoparticle embedded in oxygen. Most of the oxygen atoms surrounding the nanoparticle are not shown for clarity. To show the inside, a quarter of the nanoparticle has been removed. (b) Increase of kinetic energy per Al atom in the process of explosion for the C3 (3000 K), C6 (6000 K), and C9 (9000 K) systems.

Image of FIG. 2.
FIG. 2.

Snapshots of the nanoparticle at different times with initial core temperature of (a) 3000, (b) 6000, and (c) 9000 K. The core aluminum is shown as white; shell aluminum, yellow; shell oxygen, red; and environmental oxygen, blue.

Image of FIG. 3.
FIG. 3.

(a) Plot of the number of Al core atoms jetting into oxygen in the C3, C6, and C9 systems. (b) and (d) are snapshots of shell morphology in C6 and C9, respectively, at 100 ps with colors representing the number density (in unit of number of ) in the shell as shown by the color bar. (c) and (e) are snapshots of the shell morphology superimposed with jetting-out core Al atoms (in yellow) for C6 and C9, respectively. Environmental oxygen is not shown for clarity of presentation.

Image of FIG. 4.
FIG. 4.

Temperature profile of the C3, C6, and C9 systems at 200 ps. Temperature is averaged over a 2 Å thick shells. The higher initial core temperature results in the largest hotspot in C9. Three vertical bars, blue for C3, green for C6, and red for C9, have been added to indicate the outermost surface of the nanoparticle.


Generic image for table
Table I.

Shell composition (O/Al ratio) in C3, C6, and C9 systems at various times.

Generic image for table
Table II.

Statistics and chemical composition of the fragments in C3, C6, and C9 systems at 200 ps.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Fast reaction mechanism of a core(Al)-shell (Al2O3) nanoparticle in oxygen