Molecular Dynamics Study of Nonequilibrium  Tilt Grain Boundaries in Ni and their Relaxation under Cyclic Deformation
Atomic structure of nonequilibrium  tilt grain boundaries in nickel containing disclination dipoles is studied by means of molecular dynamics simulations. Initial systems for simulations are constructed by joining together pieces of two bicrystals one of which contains a symmetric tilt GB S=11 / 62.96° and the other a GB S=105 / 57.12°, or S=125 / 55.39°, or S=31 / 52.20°, so disclination dipoles with strengths w = 5.84°, 7.58° and 10.76° are created. Stress maps plotted after relaxation at zero temperature indicate the presence of high long-range stresses induced by disclination dipoles. Excess energy of GBs due to the nonequilibrium structure is calculated. Effect of oscillating tension-compression stresses on the nonequilibrium GB structure is studied at temperature T = 300 K. The simulations show that the oscillating stress results in a generation of partial lattice dislocations by the GB, their glide across grains and sink at appropriate surfaces that results in a compensation of the disclination stress fields and recovery of an equilibrium GB structure and energy.
Mikhail D. Starostenkov, Aleksandr I. Potekaev, Sergey V. Dmitriev and Prof. P. Ya. Tabakov
A. A. Nazarov and R.’ T. Murzaev, "Molecular Dynamics Study of Nonequilibrium  Tilt Grain Boundaries in Ni and their Relaxation under Cyclic Deformation", Journal of Metastable and Nanocrystalline Materials, Vol. 30, pp. 1-10, 2018