Use of inter atomic potentials in computer simulation: a molecular dynamic study

There are many problems in material science which require a solution of the total energy of system of atom as a function of atom co-ordinates (Eigen) surface reconstruction, diffusion path and barriers phonon dispersion, inter action and thermal, mechanical properties of materials. These quantum mechanical calculations are not possible because these are numerically so intensive. To overcome this problem it is possible to construct empirical inter atomic potential that gives the total energy of the particles as in mathematical function of the set r of particle coordinates E(r). We have discussed such inter atomic potential like that of Keating, valence force field (VFF) model. Thus these do not give accurate description for large displacement and not valid for broken bonds (surfaces). The Tersoff potentials have proved to be very useful in the simulation of epitaxial growth. (author)