结合分子静力学的原子弛豫技术提出了一个对纳米晶体的原子结构模型及性质进行研究的计算机模拟方法。并以纳米铁晶为模型材料，对纳米晶体的各种结构特性进行了研究，分析讨论了各种因素对结构特性的影响。模拟结果表明，纳米晶体晶界区域的结构既不同于非晶态，也不同于气态，它是一种具有一定短程有序度的特殊结构。此外，晶内原子结构与理想晶体结构也并不完全相同。
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.
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