Abstract
Shear deformation of a single crystal silicon is analyzed using the empirical Tersoff potential Tight-binding (TB) method and ab-initio calculation. As a result of using the Tersoff potential and TB method with the Wang's TB potential, the energy changes of a twining mode are different from the ab-initio results. It is found that these potentials can not represent the reasonable stress state under the highly shearing strain. TB calculations shows that the bond breaking process at the relaxation of atomic configurations is obtained, which is in good agreement with the ab-initio results.
