Simulations of how molecular structures will react under different types of
stresses provide solutions to molecular problems in material science. These
simulations which are performed on structres that include large number of atoms
provide useful information about materials.
The molecular statics problem is considered here. Given any three dimensional
molecular structure, we want to find its equilibrium state. In order to
perform this computation, we need to determine where the structure obtains its
minimal energy. We hence allow the atoms to move to the position that minimizes
the total energy in the system. Stresses can be placed on the structure before
it is minimized. For example, point defects can be introduced so that there
are atoms missing in the structure. The intermetallic under consideration is
NiAl.
We have examined the intermetallic NiAl under different loading conditions.
Simulations of the crack tip response are studied.
