On many occasions, there is an energy release upon fracture of materials. Taking the $\Sigma 5$ (210) grain boundary in nickel as an example, we have studied the effect of lateral contraction (the Poisson effect) upon stretching and the effect of magnetism on the energy release at the break point, using density-functional theory computational tensile tests. For both clean and sulfur segregated grain boundaries, our calculations show that the Poisson effect can reduce the total energy of the grain-boundary system remarkably. For $\Sigma 3$ (111) grain boundary, however, lateral optimization of the computation cell has only a minor effect because of the close packing of the Ni (111) plane. Surprisingly, magnetism is found to reduce much of the energy release upon fracture for grain boundaries for such a weak magnetic metal. As a result, the calculated ultimate tensile strength of the material will be significantly diminished. Segregated sulfur atoms reduce the energy barrier between metastable and ground-state configurations in straining procedure. Near the break point, spin polarization of the interfacial atoms is significantly enhanced which introduces an extra energy lowering of the system.

• Received 27 September 2008

DOI:https://doi.org/10.1103/PhysRevB.79.144114