Atomistic simulations of grain boundary energies in tungsten

The energies of grain boundaries in tungsten were calculated using embedded atom method simulations. The energies of 408 boundaries with 80 different misorientations, and a range of different boundary plane orientations, were calculated. The boundary energy depended on the lattice misorientation and the plant orientation. A comparison between the calculated boundary energy and the measured boundary population nanocrystalline tungsten revealed that the boundary energy and population are inversely correlated. This inverse relationship reported here for this nanocrystalline metal is consistent with the Boltzmann-like distribution between grain boundary population and energy reported for metals and ceramics with microcrysta line grains.