The energies and atomic structures of <110> symmetrical tilt boundaries were evaluated by using molecular dynamics simulations. The electronic structure of H in the bulk, and at grain boundaries, was calculated by using a discrete variational method. The molecular dynamics simulations revealed that the energy of the <110> symmetrical tilt boundary depended upon the misorientation angle, and that there were large energy cusps at misorientation angles which corresponded to the (111) Σ = 3 and (113) Σ = 11 symmetrical tilt boundaries. The atomic structures of all <110> symmetrical tilt boundaries were expected to consist of a combination of (331) Σ = 19, (111) Σ = 3 and (113) Σ = 11 structural units and (110) Σ = 1 and (001) Σ = 1 single-crystal units. The discrete variational calculations showed that interstitial H atoms induced Pd-H chemical bonds which had a different energy level to that of the Pd-Pd bond. The energy level of the Pd-H bonding at grain boundaries was similar to that in the bulk material.

Atomic and Electronic Structure of <110> Symmetric Tilt Boundaries in Palladium. N.Takata, T.Mizuguchi, K.Ikeda, H.Nakashima: Materials Transactions, 2004, 45[7], 2099-105