A STRUCTURAL MODELLING SIMULATION STUDY OF NANOCRYSTALS
纳米晶体的结构模型及性质研究

Associated with the molecular statics relaxation method,a computer modelling technique was provided for the study of structural characteristics of nanocrystals.By using Fe as a model material,various structural features of a nanocrystal have been studied,and the influences of various factors on the structure have also been discussed.Simulation results indicate that the structure of grain boundaries in nanocrystals is different from those of the amorphous and the gas,or rather,it is a special structure with some degree of short-range order.Morever,the atomic structure of the crystallites is not entirely the same as that in the perfect crystal lattice.