Info: This page is incomplete and may contain invalid/wrong information!
The EAM + electrostatic potential is a combination of the regular EAM model with an additional coulomb term.
$$ E_{tot}=E_{EAM} + \frac{1}{2} \sum_{i\neq j} E(r_{ij}) \quad \text{with} \quad E(r_{ij}) \sim \frac{q_{i}q_{j}}{r_{ij}} $$
To describe a system with $N$ atom types you need $N(N+5)/2$ potentials.
# atom types | $\Phi_{ij}$ | $\rho_j$ | $F_i$ | Total # potentials |
---|---|---|---|---|
$N$ | $N(N+1)/2$ | $N$ | $N$ | $N(N+5)/2$ |
1 | 1 | 1 | 1 | 3 |
2 | 3 | 2 | 2 | 7 |
3 | 6 | 3 | 3 | 12 |
4 | 10 | 4 | 4 | 18 |
The potential table is assumed to be symmetric, i.e. the potential for the atom types 1-0 is the same as the potential 0-1.
The order of the EAM potentials in the potential file for N atom types is:
$\Phi_{00}, \ldots, \Phi_{0N}, \Phi_{11}, \ldots, \Phi_{1N}, \ldots, \Phi_{NN},$
$\rho_0, \ldots, \rho_N,$
$F_0, \ldots, F_N,$