NSF-Europe: Computer Simulation of Fracture and Deformation Behavior of Nanocrystalline Metallic Materials

这个NSF欧洲奖支持涉及瑞士Paul Scherrer研究所的国际合作研究。PI将在原子尺度上使用计算机模拟模型研究纳米晶体金属材料的力学行为。该研究计划将建立在一个初步的合作，重点是建模的一般，随机生成的晶界在这些材料的结构，并包括纳米晶镍的断裂响应研究。PI将在过去工作的基础上，利用计算机技术的进步，对fcc金属的行为进行更现实的研究，对多晶结构以及各种晶粒尺寸的内部缺陷结构进行全三维处理。这项合作涉及对各种纳米晶面心立方金属的真实三维模型的变形和断裂行为进行原子级计算机模拟。研究了杂质元素对合金变形和断裂性能的影响。PI将使用多尺度方法，从第一原理计算开始，该计算用作经验原子间力定律开发的输入，继续进行对数百万原子模拟块加载响应的分子动力学模拟。这项工作将与开发新的纳米结构材料的实验密切相关。该研究将解决纳米晶材料断裂和变形领域的基本问题，并将有助于基本了解这些材料在载荷下的特殊行为，并解决在裂纹尖端区域操作的基本塑性机制。模拟研究的目的是严格研究各种类型的界面和界面缺陷对含有大量界面材料的纳米结构材料的机械响应的影响。对这些领域的深入了解可能会影响新纳米结构材料的设计。这项活动还涉及研究生教育和接触更广泛的国际科学界。该项目由多学科活动办公室、材料研究部和国际办公室（西欧）共同资助，是NSF和欧洲之间材料研究的合作活动（NSF 02-135）。该项目正在与瑞士Paul Scherrer研究所合作开展。对应项目由瑞士国家科学基金会资助。%这个NSF-欧洲奖支持涉及瑞士Paul Scherrer研究所的国际合作研究。PI将在原子尺度上使用计算机模拟模型研究纳米晶体金属材料的力学行为。该研究计划将建立在最初的合作基础上，重点是对这些材料中一般随机生成的晶界结构进行建模。PI将在过去工作的基础上，利用计算机技术的进步，对fcc金属的行为进行更现实的研究，对多晶结构以及各种晶粒尺寸的内部缺陷结构进行全三维处理。这项合作涉及对各种纳米晶面心立方金属的真实三维模型的变形和断裂行为进行原子级计算机模拟。研究了杂质元素对合金变形和断裂性能的影响。这项工作将与开发新的纳米结构材料的实验密切相关。拟议的研究将解决纳米晶材料断裂和变形领域的基本问题。模拟研究的目的是严格研究各种类型的界面和界面缺陷对含有大量界面材料的纳米材料的机械响应的影响。在原子水平上增强理解或机械响应可能会影响新纳米结构材料的设计。这项活动还涉及研究生教育和接触更广泛的国际科学界。该项目由多学科活动办公室、材料研究部和国际办公室（西欧）共同资助，是NSF和欧洲之间材料研究的合作活动（NSF 02-135）。该项目正在与瑞士Paul Scherrer研究所合作开展。对应项目由瑞士国家科学基金会资助。对应项目由瑞士国家科学基金会资助。***

This NSF-Europe award supports international collaborative research involving the Paul Scherrer Institute, Switzerland. The PI will study of the mechanical behavior of nanocrystalline metallic materials using computer simulation models at the atomic scale. The research program will build on an initial collaboration that focussed on modeling the structure of general, randomly generated grain boundaries in these materials and included a fracture response study of nanocrystalline Ni. The PI will build on this past work and utilize advances in computer technology to carry out a more realistic study of the behavior of fcc metals with full three-dimensional treatments of the polycrystalline structure as well as internal defect structures in a wide range of grain sizes. The collaboration involves performing atomic level computer simulations of the deformation and fracture behavior of realistic three-dimensional models of various nanocrystalline fcc metals. The effects of impurity elements on the deformation and fracture properties will be studied in detail. The PI will use a multi-scale approach, starting with first principle calculations that are used as input in the development of empirical interatomic force laws, continuing with molecular dynamics simulations of the response to loading of multimillion atom simulation blocks. The work will be closely linked with experiments related to the development of new nanostructured materials. The research will address fundamental questions in the area of fracture and deformation of nanocrystalline materials and will contribute to basic understanding of the particular behavior of these materials under loading and addressing the basic plasticity mechanisms operating in the crack tip region. The simulation studies will be designed to critically study the effects of various types of interfaces and interface defects on the mechanical response of the nanostructured material containing a large amount of interface material. Enhanced understanding in these areas will likely impact the design of new nanostructured materials. This activity also involves graduate level education and exposure to the broader international scientific community. This NSF project is co-funded by the Office of Multidisciplinary Activities, the Division of Materials Research, and the International Office (Western Europe) as a Cooperative Activity in Materials Research between the NSF and Europe (NSF 02-135). This project is being carried out in collaboration with the Paul Scherrer Institute, Switzerland. The counterpart project is funded by the Swiss National Science Foundation. %%%This NSF-Europe award supports international collaborative research involving the Paul Scherrer Institute, Switzerland. The PI will study of the mechanical behavior of nanocrystalline metallic materials using computer simulation models at the atomic scale. The research program will build on an initial collaboration that focussed on modeling the structure of general, randomly generated grain boundaries in these materials. The PI will build on this past work and utilize advances in computer technology to carry out a more realistic study of the behavior of fcc metals with full three-dimensional treatments of the polycrystalline structure as well as internal defect structures in a wide range of grain sizes. The collaboration involves performing atomic level computer simulations of the deformation and fracture behavior of realistic three-dimensional models of various nanocrystalline fcc metals. The effects of impurity elements on the deformation and fracture properties will be studied in detail. The work will be closely linked with experiments related to the development of new nanostructured materials. The proposed research will address fundamental questions in the area of fracture and deformation of nanocrystalline materials. The simulation studies will be designed to critically study the effects of various types of interfaces and interface defects on the mechanical response of the nanomaterial containing a large amount of interface material. Enhanced understanding or mechanical response at the atomic level will likely impact the design of new nanostructured materials. This activity also involves graduate level education and exposure to the broader international scientific community. This NSF project is co-funded by the Office of Multidisciplinary Activities, the Division of Materials Research, and the International Office (Western Europe) as a Cooperative Activity in Materials Research between the NSF and Europe (NSF 02-135). This project is being carried out in collaboration with the Paul Scherrer Institute, Switzerland. The counterpart project is funded by the Swiss National Science Foundation. The counterpart project is funded by the Swiss National Science Foundation. ***