Table 4 SW potential parameters used by LAMMPS52.
| σ (Å) | a | λ | γ | cosθ0 | A | BL | p | q | tol | |
|---|---|---|---|---|---|---|---|---|---|---|---|
B1-B5-B5 | 1.000 | 0.769 | 2.666 | 0.000 | 1.000 | 0.000 | 5.135 | 12.030 | 4 | 0 | 0.0 |
B1-B2-B2 | 1.000 | 0.618 | 3.914 | 0.000 | 1.000 | 0.000 | 1.402 | 42.820 | 4 | 0 | 0.0 |
B1-B3-B3 | 1.000 | 2.065 | 1.937 | 0.000 | 1.000 | 0.000 | 2.957 | 1.985 | 4 | 0 | 0.0 |
B1-B1-B1 | 1.000 | 1.413 | 2.902 | 0.000 | 1.000 | 0.000 | 1.683 | 16.343 | 4 | 0 | 0.0 |
B1-B8-B5 | 1.000 | 0.000 | 0.000 | 28.382 | 0.000 | 0.429 | 0.000 | 0.000 | 0 | 0 | 0.0 |
B1-B8-B6 | 1.000 | 0.000 | 0.000 | 5.852 | 0.000 | −0.162 | 0.000 | 0.000 | 0 | 0 | 0.0 |
(eV)- The two-body potential expression is
. The three-body potential expression is 
. Atom types in the first column are displayed in Fig. 7.
. Atom types in the first column are displayed in 