NSF-EC Cooperative Activity in Computational Materials Research: Modeling Microstructural Evolution with Digital Materials

NSF-EC 计算材料研究合作活动：用数字材料模拟微观结构演化

• 批准号: 0503049
• 负责人: Anthony Rollett
• 金额: $ 33.05万
• 依托单位: Carnegie-Mellon University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-08-01 至 2009-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0503049&HistoricalAwards=false
• 关键词: NSF; EC; Cooperative; Activity; Computational

This award is being made in response to a proposal submitted under the Materials World Net for collaborative research on computational materials between the NSF and EC. Carnegie Mellon University (CMU) and Princeton University propose to team with three institutions in Europe to address the multiscale challenges of modeling recrystallization. The US side of the project will address issues of three-dimensional representation of materials that include the relevant aspects of microstructure and state, heterogeneous subgrain coarsening leading to nucleation, dislocation dynamics during recovery and grain boundary properties relevant to microstructural evolution. Recent developments in level set methods, for example, have opened up new possibilities and will allow us to make quantitative predictions of the complex dislocation motions that occur during recovery that include climb as well as glide. At a somewhat coarser length scale, modeling and theory of subgrain coarsening has progressed to the point where it should be applied to the complex and variable structures observed in deformed materials. Thus the project will have specific impact on fundamental research on materials in terms of developing new understanding of the processes of microstructural evolution via quantitative, predictive models. It will also have broad impact through the education of students with regular international exchanges and through the development of tools that can be readily transferred to industry for modeling the processing of commodity materials. The overall thrust of the collaboration is to develop the Digital Microstructures approach that will develop computational tools that address the combination of heterogeneous plastic deformation with recovery and recrystallization processes through numerical characterization and simulation from the atomistic scale required for boundary motion, through dislocation dynamics of deformation followed by recovery at the cell and subgrain scale, to the grain-scale aspects of plastic deformation, coupled with long-range motion of boundaries (as recrystallization fronts). The US members of the team will concentrate on key aspects such as kinetic properties of grain boundaries (mobility), dislocation dynamics in recovery and mesoscopic simulation of the recrystallization process including all relevant features such as grain structure and crystallographic orientation. Verification of the predictive capability of the set of computational tools will be conducted by comparing the statistics of the computed microstructures to microstructures measured experimentally (based on data available from prior work). This proposal outlines the entire collaborative project but only those aspects to be worked on in the US are described in full. The elements of the program to be conducted in the US are identified.***

该奖项是为了响应在材料世界网下提交的一项提案而颁发的，该提案旨在促进 NSF 和 EC 之间的计算材料合作研究。 卡内基梅隆大学 (CMU) 和普林斯顿大学提议与欧洲三个机构合作，解决建模再结晶的多尺度挑战。 美国方面的项目将解决材料的三维表示问题，包括微观结构和状态的相关方面、导致成核的异质亚晶粗化、恢复过程中的位错动力学以及与微观结构演化相关的晶界特性。 例如，水平集方法的最新发展开辟了新的可能性，并使我们能够对恢复过程中发生的复杂位错运动（包括爬升和滑移）进行定量预测。 在稍微粗一点的长度尺度上，亚晶粗化的建模和理论已经发展到可以应用于变形材料中观察到的复杂和可变结构的程度。 因此，该项目将对材料的基础研究产生具体影响，通过定量、预测模型发展对微观结构演化过程的新理解。 它还将通过定期国际交流对学生进行教育以及开发可轻松转移到工业界以对商品材料的加工进行建模的工具来产生广泛的影响。 此次合作的总体目标是开发数字微结构方法，该方法将开发计算工具，通过边界运动所需的原子尺度的数值表征和模拟，通过变形的位错动力学，解决异质塑性变形与恢复和再结晶过程的结合问题接下来是晶胞和亚晶尺度的恢复，再到塑性变形的晶粒尺度方面，再加上边界的长程运动（作为再结晶前沿）。 该团队的美国成员将专注于关键方面，例如晶界动力学特性（迁移率）、恢复中的位错动力学以及再结晶过程的介观模拟，包括晶粒结构和晶体取向等所有相关特征。 将通过将计算的微观结构的统计数据与实验测量的微观结构（基于先前工作中可用的数据）进行比较来验证这组计算工具的预测能力。 该提案概述了整个合作项目，但仅详细描述了在美国开展工作的那些方面。 确定了将在美国开展的计划的要素。***