| 379 |
|
V & = & \sum_{i} F_{i}\left[\rho_{i}\right] + \sum_{i} \sum_{j \neq i} |
| 380 |
|
\phi_{ij}({\bf r}_{ij}) \\ |
| 381 |
|
\rho_{i} & = & \sum_{j \neq i} f_{j}({\bf r}_{ij}) |
| 382 |
< |
\end{eqnarray} |
| 382 |
> |
\end{eqnarray}S |
| 383 |
|
|
| 384 |
< |
where $F_{i} is the embedding function that equates the energy required to embedded an |
| 385 |
< |
positively-charged core ion $i$ into a linear supeposition of |
| 384 |
> |
where $F_{i} $ is the embedding function that equates the energy required to embed a |
| 385 |
> |
positively-charged core ion $i$ into a linear superposition of |
| 386 |
|
sperically averaged atomic electron densities given by |
| 387 |
|
$\rho_{i}$. $\phi_{ij}$ is a primarily repulsive pairwise interaction |
| 388 |
|
between atoms $i$ and $j$. In the original formulation of |
| 389 |
|
{\sc eam} cite{Daw84}, $\phi_{ij}$ was an entirely repulsive term, however |
| 390 |
< |
in later refinements to EAM have shown that nonuniqueness between $F$ |
| 390 |
> |
in later refinements to EAM have shown that non-uniqueness between $F$ |
| 391 |
|
and $\phi$ allow for more general forms for $\phi$.\cite{Daw89} |
| 392 |
|
There is a cutoff distance, $r_{cut}$, which limits the |
| 393 |
|
summations in the {\sc eam} equation to the few dozen atoms |
