Atomistic study of the structure and deformation behavior of symmetric tilt grain boundaries in α-zirconium

We have investigated the structure, energetics and mechanical deformation of symmetric tilt grain boundaries (STGB) in hexagonal close-packed Zr (alpha-Zr). Molecular dynamics (MD) simulations are performed to determine the equilibrium structures of STGBs with [0001], [1100] and [1120] tilt axes with respect to the misorientation angle. We characterized the atomic structure and energy of STGBs, determined within the coincidence site lattice model, for the tilt axes considered. Subsequently, we performed simulations of uniaxial tensile loading to evaluate their mechanical response under mechanical deformation. Our results provide a comprehensive characterization of STGBs in alpha-Zr in a wide variety of conditions, and therefore substantially contributing to the understanding of the mechanical properties of alpha-Zr-based materials.