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

这项nsf -欧洲奖支持包括瑞士Paul Scherrer研究所在内的国际合作研究。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机械行为。该研究项目将建立在最初合作的基础上，重点是对这些材料中随机生成的晶界结构进行建模，并包括纳米晶Ni的断裂响应研究。PI将以过去的工作为基础，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，对多晶结构和内部缺陷结构进行全面的三维处理，并在广泛的晶粒尺寸范围内进行研究。该合作涉及对各种纳米晶fcc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。本文将详细研究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，从第一性原理计算开始，作为经验原子相互作用定律发展的输入，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。这项工作将与新纳米结构材料开发相关的实验密切相关。该研究将解决纳米晶材料断裂和变形领域的基本问题，并有助于对这些材料在载荷作用下的特定行为的基本理解，并解决裂纹尖端区域的基本塑性机制。模拟研究旨在批判性地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力学响应的影响。加深对这些领域的理解可能会影响新型纳米结构材料的设计。这项活动还包括研究生水平的教育和接触更广泛的国际科学界。本项目由美国国家科学基金会多学科活动办公室、材料研究部和国际办公室（西欧）共同资助，作为美国国家科学基金会与欧洲材料研究合作项目（NSF 02-135）。这个项目是与瑞士保罗·谢勒研究所合作进行的。对应的项目由瑞士国家科学基金会资助。这项nsf -欧洲奖支持包括瑞士Paul Scherrer研究所在内的国际合作研究。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机械行为。该研究计划将建立在最初合作的基础上，重点是对这些材料中随机生成的一般晶界结构进行建模。PI将以过去的工作为基础，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，对多晶结构和内部缺陷结构进行全面的三维处理，并在广泛的晶粒尺寸范围内进行研究。该合作涉及对各种纳米晶fcc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。本文将详细研究杂质元素对合金变形和断裂性能的影响。这项工作将与新纳米结构材料开发相关的实验密切相关。提出的研究将解决纳米晶材料断裂和变形领域的基本问题。模拟研究将旨在批判性地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力学响应的影响。在原子水平上增强理解或机械反应可能会影响新的纳米结构材料的设计。这项活动还包括研究生水平的教育和接触更广泛的国际科学界。本项目由美国国家科学基金会多学科活动办公室、材料研究部和国际办公室（西欧）共同资助，作为美国国家科学基金会与欧洲材料研究合作项目（NSF 02-135）。这个项目是与瑞士保罗·谢勒研究所合作进行的。对应的项目由瑞士国家科学基金会资助。对应的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. ***