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Calculated area fractions of Mg(0001), Mg(10 0)A, and Mg(10 1) in a Mg nanoparticle. The Wulff construction [40] and the area fractions were obtained using the Python package WulffPack from surface energies calculated with ReaxFF and DFT from Table 2. [41]
|
Surface |
Area fraction [%] |
|
|---|---|---|
|
|
ReaxFF |
DFT [38] |
|
Mg(0001) |
19.2 |
23.7 |
|
Mg(10 0)A |
23.9 |
27.9 |
|
Mg(10 1) |
56.9 |
48.6 |
