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分子动力学模拟研究金属的力学性质,需要采用合适的应变分析方法研究金属的变形特征及其演化规律.金属材料复杂变形的局部应变特征缺乏简便有效的分析手段,整体变形也没有合适的描述方法.本文提出分子动力学中应变分析的统计矩方法,通过统计矩建立了微观量和宏观应变的关联.在单晶单轴加载、纳米多晶剪切和冲击加载下的应用表明,矩应变分析方法可以很好的描述和评估材料的局部变形和整体变形特征,并通过应变不均匀度鉴别材料的局部塑性变形和弹性变形,是深入研究复杂结构材料变形机理的一种有效的通用分析方法.
Molecular dynamics simulation study of the mechanical properties of metals requires the use of appropriate strain analysis method to study the deformation characteristics of metal and its evolution law.Metallic materials of complex deformation of the local strain characteristics of the lack of simple and effective means of analysis, the overall deformation is not an appropriate description In this paper, we propose a statistical moment method for strain analysis in molecular dynamics, and establish the correlation between microscopic quantities and macroscopic strain through statistical moments.The application under single crystal uniaxial loading, nano-polycrystalline shear and impact loading shows that moment strain analysis The method can well describe and evaluate the local and global deformation characteristics of materials and identify the local plastic deformation and elastic deformation of the material through strain nonuniformity. It is an effective and general analysis method for deeply studying the deformation mechanism of complex structural materials.