The motion of a dislocation in a simple model lattice was studied by applying the transition-path technique. The minimum energy path in a high-dimensional configuration space, from one stable configuration to the adjacent one, was calculated as a function of the applied stress. The applied stress dependence of the activation energy and the Peierls stress were obtained from the energy profiles along the minimum energy path. The Peierls potential could be defined, when the position of the dislocation was established along the minimum energy path, by taking account of the atomic displacements and energy within a dislocation core of radius, 3b. The conventional method for determining the stress dependence of the activation energy, which assumed a Peierls potential (with a work term subtracted) reproduced the applied stress dependence of the activation energy which was obtained directly by using transition path calculations.

Transition Path of a Lattice Dislocation in a High Dimensional Configuration Space. K.Edagawa, T.Suzuki: Materials Science and Engineering A, 2001, 309-310, 164-7