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

NSF-欧洲：纳米晶金属材料断裂和变形行为的计算机模拟

• 批准号: 0243947
• 负责人: Diana Farkas
• 金额: $ 25.8万
• 依托单位: Virginia Polytechnic Institute and State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-08-15 至 2007-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0243947&HistoricalAwards=false
• 关键词: NSF; Europe; Computer; Simulation; Fracture

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. ***

这一NSF-欧洲奖支持瑞士保罗·谢勒研究所参与的国际合作研究。PI将使用原子尺度上的计算机模拟模型来研究纳米晶金属材料的机械行为。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随机产生的普通晶界的结构进行建模，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，对面心立方金属的行为进行更现实的研究，对多晶结构以及大范围晶粒度的内部缺陷结构进行全三维处理。这项合作包括对各种纳米晶fcc金属的真实三维模型的变形和断裂行为进行原子级别的计算机模拟。将详细研究杂质元素对变形和断裂性能的影响。PI将使用多尺度方法，从用作发展经验原子间作用力定律的输入的第一原理计算开始，继续对数百万原子模拟块加载的响应进行分子动力学模拟。这项工作将与开发新的纳米结构材料相关的实验密切相关。这项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工作的基本塑性机制。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力学响应的影响。对这些领域的理解的加强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教育和接触更广泛的国际科学界。该NSF项目由多学科活动办公室、材料研究司和国际办公室(西欧)共同资助，作为NSF和欧洲之间在材料研究方面的合作活动(NSF 02-135)。该项目是与瑞士保罗·谢勒研究所合作开展的。对应的项目是由瑞士国家科学基金会资助的。%该NSF欧洲奖支持瑞士保罗·谢勒研究所参与的国际合作研究。PI将使用原子尺度上的计算机模拟模型来研究纳米晶金属材料的机械行为。该研究计划将建立在最初的合作基础上，专注于对这些材料中随机生成的一般晶界的结构进行建模。PI将在过去工作的基础上，利用计算机技术的进步，对面心立方金属的行为进行更现实的研究，对多晶结构以及大范围晶粒度的内部缺陷结构进行全三维处理。这项合作包括对各种纳米晶fcc金属的真实三维模型的变形和断裂行为进行原子级别的计算机模拟。将详细研究杂质元素对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相关的实验密切相关。拟议的研究将解决纳米晶体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力学响应的影响。提高对原子水平的理解或机械响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教育和接触更广泛的国际科学界。该NSF项目由多学科活动办公室、材料研究司和国际办公室(西欧)共同资助，作为NSF和欧洲之间在材料研究方面的合作活动(NSF 02-135)。该项目是与瑞士保罗·谢勒研究所合作开展的。对应的项目是由瑞士国家科学基金会资助的。对应的项目是由瑞士国家科学基金会资助的。***