Characterisation of the microstructure of nanophase Ni: A molecular dynamics simulation study

The microstructure of computer generated Ni nanophase samples with mean gra in sizes ranging from 3 to 12 nm is studied by means of atom energetics, co ordination number, and local crystalline order. Two types of samples are co nsidered: those with random crystallographic orientation, representing a sa mple with mainly high angle (HA) grain boundaries, and those with a limited misorientation, representing samples with mainly low angle (LA) grain boun daries. Overall density, grain boundary density and grain boundary excess e nthalpy are discussed in terms of grain size and grain boundary type. (C) 1 999 Acta Metallurgica Inc.