应用分子动力学方法计算了包括纳米铁晶体的熵、Helmholtz自由能等一系列热力学性质,发现纳米晶体的熵比单晶体的熵值高得多,且这些差别随温度增高而迅速加大,这些结果可以用纳米晶体的特殊结构来解释.纳米晶体中大量不规则原子的存在是熵值增大的根本原因.因而,只要改变纳米晶体的尺寸(事实上也是改变了其中不规则原子的数目)将会改变它的熵值及其它的热力学量,从微观结构与热力学量的关系来说,它将有助于改善纳米晶体的性能.%Thermodynamic properties of nanocrystalline -iron are calculated bymeans of molecular dynamics. It is shown that the entropy ofnanocrystalline -iron are higher than that of single crystal, andtheir difference increases rapidly with temperature. These results maybe explained by the special structure of nanocrystalline.rn There are a large number disorder atoms in nanocrystalline, it is animportant reason that posess will higher entropy in it. Since we maywell say so that it well be a variety of entropy and thermodynamicproperties so long as change the size of nanocrystalline (which shouldconsist with variety number disorder atoms). It is haraly too much tosay that we may be improve the functions of nanocrystalline if we makeuse of it.
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