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首页> 外文期刊>Journal of Materials Research >Hierarchical modeling of nanoindentation and microstructural evolution of face-centered cubic gold aggregates
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Hierarchical modeling of nanoindentation and microstructural evolution of face-centered cubic gold aggregates

机译：面心立方金聚集体的纳米压痕和微观结构演变的层次建模

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摘要

A hierarchical computational method has been developed and used with a finite-element microstructurally based dislocation density multiple-slip crystalline formulation to predict how nanoindentation affects behavior in face-centered cubic crystalline aggregates at scales that span the molecular to the continuum level. Displacement profiles from molecular dynamics simulations of nanoindentation were used to obtain scaling relations, which are based on indented depths, grain-sizes, and grain aggregate distributions. These scaling relations are then used to coarsen grains in a microstructurally based finite-element formulation that accounts for dislocation density evolution, crystalline structures, and grain-sizes. This computational approach was validated with a number of experimental measurements pertaining to single gold crystals. This hierarchical model provides a methodology to link molecular level simulations with a microstructurally based finite element method formulation that can be used to ascertain inelastic effects, such as shear-slip distribution, pressure accumulation, and dislocation density and slip-rate evolution at physical scales that are commensurate with ductile behavior at the microstructural scale.
机译：已经开发了一种分级计算方法，并将其与基于有限元素的微结构的位错密度多滑晶体配方一起使用，以预测纳米压痕如何影响以分子为中心的连续尺度的面心立方晶体聚集体的行为。纳米压痕的分子动力学模拟中的位移轮廓用于获得缩放关系，该关系基于压入深度，晶粒尺寸和晶粒聚集体分布。这些比例关系随后用于基于微观结构的有限元配方中使晶粒粗化，该配方考虑了位错密度的演变，晶体结构和晶粒尺寸。这种计算方法已通过与单金晶体有关的大量实验测量得到验证。该分层模型提供了一种方法，可将分子水平模拟与基于微结构的有限元方法公式联系起来，该公式可用于确定非弹性效应，例如剪切滑移分布，压力累积以及位错密度和滑移速率在物理尺度上的变化。在微观尺度上与韧性行为相称。

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