Chemistry Reference
In-Depth Information
Figure 2.2
Illustration of the cell vectors of the fcc metal defined in Eq. (2.4).
parameter,
a
. The distance between nearest-neighbor atoms in an fcc metal is
a
p
. A third important observation is that the cell vectors are not orthogonal
(i.e., none of
a
i
a
j
are zero).
The results from calculating the total energy of fcc Cu as a function of the
lattice parameter are shown in Fig. 2.3. The shape of the curve is similar to
the one we saw for Cu in the simple cubic crystal structure (Fig. 2.1), but
=
Figure 2.3
Total energy,
E
, of Cu in the fcc crystal structure as a function of the lattice para
meter,
a
. Data points are from DFT calculations and the dashed curve is the Birch Murnaghan
equation of state.
