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MOLECULAR DYNAMICS CALCULATION OF THERMODYNAMIC PROPERTIES OF NANOCRYSTALLINE α-IRON
Author(s): 
Pages: 739-743
Year: Issue:  6
Journal: Acta Mechanica Sinica

Keyword:  纳米晶体 分子动力学;
Abstract: 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.
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