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Comparison of Mg surface energy results γ calculated with ReaxFF and DFT. The surface energy was obtained using Equation (6).
|
Surface |
γ [meV Å−2] |
|
|---|---|---|
|
|
ReaxFF |
DFT [38] |
|
Mg(0001) |
31.6 |
33.9 |
|
Mg(10 0)A |
34.1 |
40.3 |
|
Mg(10 0)B |
46.4 |
55.5 |
|
Mg(10 1) |
34.3 |
40.9 |
|
Mg(11 0) |
39.9 |
47.1 |
|
Mg(11 1) |
41.4 |
48.7 |
