Metastable state in a tensile-strained Cu Σ5 grain boundary: A first-principles study

The Cu Sigma 5 grain boundary (GB) fracture process has been simulated by the first-principles computational tensile test. An additional metastable state has been discovered during tensile tests. The energy of ideal mirror-symmetric GBs continuously changes with tensile strains. However, at high strains, more stable structures with lower energy are found when some atoms on GBs are artificially relocated. Thus the structures obtained on ideal GBs are not stable and will not occur under actual tensile experiments, which is the exact reason for the occurrence of these unstable structures, which may be considered as additional metastable states. Finally, a large amount of calculations have also been performed to search underlying, more stable GB structures and arrived at almost identical previous results. These results indicate that structures of symmetric GBs under tensile tests should be very carefully optimized by introducing small perturbations even if the energy of the system increases smoothly with increasing tensile strain. In addition, the exclusion of metastable states usually plays a major role in investigating the mechanical properties under tensile test.