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Simulating Equilibrium Grain Boundary Segregation
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Acta Metall alloy alumina angle annealing atoms axis bicrystal bonds boron boundary migration boundary plane bulk Burgers vector calculated ceramics chemical coincidence composition concentration Copyright Trans Tech corresponding crystal crystallographic decrease defects deformation deviation diffraction diffusion disclination dislocations effect electron microscopy experimental facet Figure film ﬁlms formation fracture geometrical grain boundary growth hexagonal HREM impurity increase interaction interface intergranular intergranular fracture interphase ions Keywords lattice layer materials matrix measured mechanical microstructure misﬁt misorientation molybdenum nucleation observed obtained oxide oxygen parameters particles phase phase diagram phase transition Phil Phys polycrystal polycrystalline potential precipitates properties recrystallization relaxation rotation sample segregation shown shows silicon simulation solute atoms specimens stress substrate supercell surface Switzerland symmetry temperature thermal Thessaloniki tilt grain boundaries Trans Tech Publications transition transmission electron microscopy twin twist boundaries unit cell vacancy values X-ray