BRIGE: Multiscale Modeling and Simulation of the Consolidation of Metallic Nanoparticles

这项扩大参与的工程研究启动补助金(Brige)为全面的调查提供资金，以研究影响金属纳米颗粒固结的基本机制，并确定捕捉纳米颗粒材料系统微观结构响应的相关长度尺度参数。表征实验将被用来确定工艺参数(即压力、温度、升温速度)和纳米颗粒属性(即尺寸、可压缩性、团聚)对纳米颗粒系统在固结过程中的致密化和微观结构演变的影响。将进行原子模拟，以检验这些参数对固结过程中纳米颗粒扩散的影响，并量化纳米颗粒固结的基本传输机制。通过原子模拟和实验观测确定的长度尺度参数，在纳米尺度上观察到的微结构特征将被实现为更大尺度的有限元模型的基于物理的本构关系，用于评估纳米结构微器件的新应用。这项研究的成功完成将拓宽对纳米粒子和纳米结构材料的科学和技术理解。这项工作的目标是使用多尺度建模来实现更高保真度的物理，其中包括通过原子模拟和对预测纳米结构材料行为的更大尺度模型的实验研究来确定纳米颗粒的变形行为。通过对不同加工条件下纳米材料行为的基本了解，量化颗粒和加工参数对尺寸变化和微观结构的影响将导致纳米技术的重大科学进步。建模方法的进一步发展和基于模拟的设计的扩展将通过为纳米结构材料的固结提供预测模型而直接影响粉末冶金和纳米技术行业，这将导致在评估纳米粉末的新应用方面显著提高性能和节省成本，并将减少实施时间。

This Broadening Participation Research Initiation Grants in Engineering (BRIGE) grant provides funding for comprehensive investigations to study the fundamental mechanisms that affect the consolidation of metallic nanoparticles and to determine the relevant length scale parameters that capture the microstructural responses of the nanoparticle material system. Characterization experiments will be used to determine the effects of processing parameters (i.e. pressure, temperature, heating rate) and nanoparticle attributes (i.e. size, compressibility, agglomeration) on the densification and microstructural evolution of the nanoparticle systems during consolidation. Atomistic simulations will be performed to examine the influence of these parameters on nanoparticle diffusion during consolidation and to quantify the fundamental transport mechanisms by which the nanoparticles consolidate. From the length scale parameters determined from the atomistic simulations and experimental observations, the microstructural characteristics observed at the nanoscale will be implemented into physically-based constitutive relations for larger scale finite element models which can be used to evaluate new applications for nanostructured microdevices.The successful completion of this research will broaden the scientific and technical understanding of nanoparticles and nanostructured materials. The goal of this work is to use multiscale modeling to implement higher fidelity physics which include the deformation behavior of nanoparticles determined from atomistic simulations and experimental investigations into larger scale models that predict the behavior of nanostructured materials. Quantifying the effect of particle and processing parameters on dimensional changes and microstructure will lead to significant scientific advances in nanotechnology by providing a fundamental understanding of nanoscale material behavior under different processing conditions. Further development of modeling methods and expansion of simulation-based design will directly impact the powder metallurgy and nanotechnology industries by providing predictive models for the consolidation of nanostructured materials which will lead to significant performance increases and cost savings in evaluating new applications for nanopowders, as well as will reduce time for implementation.