The microstructure of computer generated Ni nanophase samples with mean grain sizes ranging from 3 to 12 nm is studied by means of atom energetics, coordination number, and local crystalline order. Two types of samples are considered: those with random crystallographic orientation, representing a sample with mainly High Angle (HA) grain boundaries, and those with a limited misorientation, representing samples with mainly Low Angle (LA) grain boundaries. Overall density, grain boundary density and grain boundary excess enthalpy are discussed in terms of grain size and grain boundary type.
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